2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide

C41H47N5O4 — CID 175232608

About 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide

2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide (PubChem CID 175232608) has the molecular formula C41H47N5O4 and a molecular weight of 673.86 g/mol. Its IUPAC name is 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide.

Molecular Properties

• Compound Name: 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide
• PubChem CID: 175232608
• Molecular Formula: C41H47N5O4
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.36
• IUPAC Name: 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide
• SMILES: Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)CCc2ccccc2)CC3)n(C(N)=O)c1C
• InChI: InChI=1S/C41H47N5O4/c1-27-28(2)39(46(29(27)3)41(42)49)36-22-32-15-16-44(38(47)14-13-30-9-5-4-6-10-30)24-34(32)23-37(36)40(48)45-25-33-12-8-7-11-31(33)21-35(45)26-43-17-19-50-20-18-43/h4-12,22-23,35H,13-21,24-26H2,1-3H3,(H2,42,49)/t35-/m0/s1
• InChIKey: ZBFNNEOZLQXCOJ-DHUJRADRSA-N
• XLogP: 5.42
• TPSA: 101.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide?

The IUPAC name of 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide (CID 175232608) is 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide.

What is the SMILES notation for 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide?

The canonical SMILES for 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide is Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)CCc2ccccc2)CC3)n(C(N)=O)c1C.

What is the InChIKey of 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide?

The InChIKey is ZBFNNEOZLQXCOJ-DHUJRADRSA-N. The full InChI is InChI=1S/C41H47N5O4/c1-27-28(2)39(46(29(27)3)41(42)49)36-22-32-15-16-44(38(47)14-13-30-9-5-4-6-10-30)24-34(32)23-37(36)40(48)45-25-33-12-8-7-11-31(33)21-35(45)26-43-17-19-50-20-18-43/h4-12,22-23,35H,13-21,24-26H2,1-3H3,(H2,42,49)/t35-/m0/s1.

What are the key properties of 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide?

2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide has a molecular weight of 673.86 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide is sourced from PubChem (CID 175232608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).