phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C43H43N5O5S — CID 121453843

About phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453843) has the molecular formula C43H43N5O5S and a molecular weight of 741.91 g/mol. Its IUPAC name is phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 121453843
• Molecular Formula: C43H43N5O5S
• Molecular Weight: 741.91 g/mol
• Exact Mass: 741.30
• IUPAC Name: phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1sc(C(=O)N(C)c2ccccc2)nc1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1CN1CCOCC1)CN(C(=O)Oc1ccccc1)CC2
• InChI: InChI=1S/C43H43N5O5S/c1-29-39(44-40(54-29)42(50)45(2)34-13-5-3-6-14-34)37-24-31-17-18-47(43(51)53-36-15-7-4-8-16-36)26-33(31)25-38(37)41(49)48-27-32-12-10-9-11-30(32)23-35(48)28-46-19-21-52-22-20-46/h3-16,24-25,35H,17-23,26-28H2,1-2H3/t35-/m0/s1
• InChIKey: NPYPQQWLJHSGQC-DHUJRADRSA-N
• XLogP: 6.85
• TPSA: 95.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.91
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453843) is phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1sc(C(=O)N(C)c2ccccc2)nc1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1CN1CCOCC1)CN(C(=O)Oc1ccccc1)CC2.

What is the InChIKey of phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is NPYPQQWLJHSGQC-DHUJRADRSA-N. The full InChI is InChI=1S/C43H43N5O5S/c1-29-39(44-40(54-29)42(50)45(2)34-13-5-3-6-14-34)37-24-31-17-18-47(43(51)53-36-15-7-4-8-16-36)26-33(31)25-38(37)41(49)48-27-32-12-10-9-11-30(32)23-35(48)28-46-19-21-52-22-20-46/h3-16,24-25,35H,17-23,26-28H2,1-2H3/t35-/m0/s1.

What are the key properties of phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 741.91 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 6-[5-methyl-2-[methyl(phenyl)carbamoyl]-1,3-thiazol-4-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).