(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate

C132H136N10O30 — CID 158680444

About (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate

(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate (PubChem CID 158680444) has the molecular formula C132H136N10O30 and a molecular weight of 2342.58 g/mol. Its IUPAC name is (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate.

Molecular Properties

• Compound Name: (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
• PubChem CID: 158680444
• Molecular Formula: C132H136N10O30
• Molecular Weight: 2342.58 g/mol
• Exact Mass: 2340.94
• IUPAC Name: (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
• SMILES: C=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.C=CCOC(=O)N1c2cc(OCCCC(=O)OC)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.C=CCOC(=O)N1c2cc(OCc3ccccc3)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.C=CCOC(=O)Nc1cc(OCc2ccccc2)c(OC)cc1C(=O)N1Cc2ccccc2C[C@H]1CO.COc1cc(C(=O)N2Cc3ccccc3C[C@H]2CO)c(N)cc1OCc1ccccc1
• InChI: InChI=1S/C29H28N2O6.C29H30N2O6.C27H30N2O8.C25H26N2O4.C22H22N2O6/c1-3-13-36-29(34)31-23-16-26(37-18-19-9-5-4-6-10-19)25(35-2)15-22(23)27(32)30-17-21-12-8-7-11-20(21)14-24(30)28(31)33;1-3-13-36-29(34)30-25-16-27(37-19-20-9-5-4-6-10-20)26(35-2)15-24(25)28(33)31-17-22-12-8-7-11-21(22)14-23(31)18-32;1-4-11-37-27(33)29-20-15-23(36-12-7-10-24(30)35-3)22(34-2)14-19(20)25(31)28-16-18-9-6-5-8-17(18)13-21(28)26(29)32;1-30-23-12-21(22(26)13-24(23)31-16-17-7-3-2-4-8-17)25(29)27-14-19-10-6-5-9-18(19)11-20(27)15-28;1-3-8-30-22(28)24-16-11-18(25)19(29-2)10-15(16)20(26)23-12-14-7-5-4-6-13(14)9-17(23)21(24)27/h3-12,15-16,24,28,33H,1,13-14,17-18H2,2H3;3-12,15-16,23,32H,1,13-14,17-19H2,2H3,(H,30,34);4-6,8-9,14-15,21,26,32H,1,7,10-13,16H2,2-3H3;2-10,12-13,20,28H,11,14-16,26H2,1H3;3-7,10-11,17,21,25,27H,1,8-9,12H2,2H3/t24-,28?;23-;21-,26?;20-;17-,21?/m00000/s1
• InChIKey: IFBCPOYGVROKBN-KPHADPJFSA-N
• XLogP: 17.77
• TPSA: 485.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2342.58
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate?

The IUPAC name of (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate (CID 158680444) is (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate.

What is the SMILES notation for (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate?

The canonical SMILES for (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate is C=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.C=CCOC(=O)N1c2cc(OCCCC(=O)OC)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.C=CCOC(=O)N1c2cc(OCc3ccccc3)c(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2C1O.C=CCOC(=O)Nc1cc(OCc2ccccc2)c(OC)cc1C(=O)N1Cc2ccccc2C[C@H]1CO.COc1cc(C(=O)N2Cc3ccccc3C[C@H]2CO)c(N)cc1OCc1ccccc1.

What is the InChIKey of (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate?

The InChIKey is IFBCPOYGVROKBN-KPHADPJFSA-N. The full InChI is InChI=1S/C29H28N2O6.C29H30N2O6.C27H30N2O8.C25H26N2O4.C22H22N2O6/c1-3-13-36-29(34)31-23-16-26(37-18-19-9-5-4-6-10-19)25(35-2)15-22(23)27(32)30-17-21-12-8-7-11-20(21)14-24(30)28(31)33;1-3-13-36-29(34)30-25-16-27(37-19-20-9-5-4-6-10-20)26(35-2)15-24(25)28(33)31-17-22-12-8-7-11-21(22)14-23(31)18-32;1-4-11-37-27(33)29-20-15-23(36-12-7-10-24(30)35-3)22(34-2)14-19(20)25(31)28-16-18-9-6-5-8-17(18)13-21(28)26(29)32;1-30-23-12-21(22(26)13-24(23)31-16-17-7-3-2-4-8-17)25(29)27-14-19-10-6-5-9-18(19)11-20(27)15-28;1-3-8-30-22(28)24-16-11-18(25)19(29-2)10-15(16)20(26)23-12-14-7-5-4-6-13(14)9-17(23)21(24)27/h3-12,15-16,24,28,33H,1,13-14,17-18H2,2H3;3-12,15-16,23,32H,1,13-14,17-19H2,2H3,(H,30,34);4-6,8-9,14-15,21,26,32H,1,7,10-13,16H2,2-3H3;2-10,12-13,20,28H,11,14-16,26H2,1H3;3-7,10-11,17,21,25,27H,1,8-9,12H2,2H3/t24-,28?;23-;21-,26?;20-;17-,21?/m00000/s1.

What are the key properties of (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate?

(2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate has a molecular weight of 2342.58 g/mol, XLogP of 17.77, 32 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-5-methoxy-4-phenylmethoxyphenyl)-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-(4-methoxy-4-oxobutoxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-14-oxo-3-phenylmethoxy-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate is sourced from PubChem (CID 158680444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).