2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C84H98N6O14 — CID 160631697

About 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 160631697) has the molecular formula C84H98N6O14 and a molecular weight of 1415.74 g/mol. Its IUPAC name is 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 160631697
• Molecular Formula: C84H98N6O14
• Molecular Weight: 1415.74 g/mol
• Exact Mass: 1414.71
• IUPAC Name: 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
• SMILES: C.COc1cccc2c1CCN(C(=O)[C@H]1CCCC[C@H]1C)[C@H]2CN1C(=O)c2ccccc2C1=O.C[C@H]1CCCC[C@H]1C(=O)N1CCc2cc(CO)c(CO)cc2[C@@H]1CN1C(=O)c2ccccc2C1=O.C[C@H]1CCCC[C@H]1C(=O)N1CCc2cc(CO)c(CO)cc2[C@H]1CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/2C28H32N2O5.C27H30N2O4.CH4/c2*1-17-6-2-3-7-21(17)26(33)29-11-10-18-12-19(15-31)20(16-32)13-24(18)25(29)14-30-27(34)22-8-4-5-9-23(22)28(30)35;1-17-8-3-4-9-18(17)25(30)28-15-14-20-19(12-7-13-24(20)33-2)23(28)16-29-26(31)21-10-5-6-11-22(21)27(29)32;/h2*4-5,8-9,12-13,17,21,25,31-32H,2-3,6-7,10-11,14-16H2,1H3;5-7,10-13,17-18,23H,3-4,8-9,14-16H2,1-2H3;1H4/t17-,21+,25+;17-,21+,25-;17-,18+,23+;/m001./s1
• InChIKey: RHZRMBWPBIUOIZ-YWUBBHFNSA-N
• XLogP: 11.32
• TPSA: 263.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.74
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 160631697) is 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is C.COc1cccc2c1CCN(C(=O)[C@H]1CCCC[C@H]1C)[C@H]2CN1C(=O)c2ccccc2C1=O.C[C@H]1CCCC[C@H]1C(=O)N1CCc2cc(CO)c(CO)cc2[C@@H]1CN1C(=O)c2ccccc2C1=O.C[C@H]1CCCC[C@H]1C(=O)N1CCc2cc(CO)c(CO)cc2[C@H]1CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is RHZRMBWPBIUOIZ-YWUBBHFNSA-N. The full InChI is InChI=1S/2C28H32N2O5.C27H30N2O4.CH4/c2*1-17-6-2-3-7-21(17)26(33)29-11-10-18-12-19(15-31)20(16-32)13-24(18)25(29)14-30-27(34)22-8-4-5-9-23(22)28(30)35;1-17-8-3-4-9-18(17)25(30)28-15-14-20-19(12-7-13-24(20)33-2)23(28)16-29-26(31)21-10-5-6-11-22(21)27(29)32;/h2*4-5,8-9,12-13,17,21,25,31-32H,2-3,6-7,10-11,14-16H2,1H3;5-7,10-13,17-18,23H,3-4,8-9,14-16H2,1-2H3;1H4/t17-,21+,25+;17-,21+,25-;17-,18+,23+;/m001./s1.

What are the key properties of 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?

2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 1415.74 g/mol, XLogP of 11.32, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;2-[[(1S)-6,7-bis(hydroxymethyl)-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione;methane;2-[[(1R)-5-methoxy-2-[(1S,2R)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 160631697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).