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

C40H45N5O4 — CID 175232546

About 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-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-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide (PubChem CID 175232546) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 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-(2-phenylacetyl)-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-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide
• PubChem CID: 175232546
• Molecular Formula: C40H45N5O4
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.35
• IUPAC Name: 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide
• SMILES: Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Cc2ccccc2)CC3)n(C(N)=O)c1C
• InChI: InChI=1S/C40H45N5O4/c1-26-27(2)38(45(28(26)3)40(41)48)35-21-31-13-14-43(37(46)19-29-9-5-4-6-10-29)23-33(31)22-36(35)39(47)44-24-32-12-8-7-11-30(32)20-34(44)25-42-15-17-49-18-16-42/h4-12,21-22,34H,13-20,23-25H2,1-3H3,(H2,41,48)/t34-/m0/s1
• InChIKey: KQUUMLRPBBRRNY-UMSFTDKQSA-N
• XLogP: 5.03
• TPSA: 101.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	5.03
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-(2-phenylacetyl)-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-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide (CID 175232546) is 2,3,4-trimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-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-(2-phenylacetyl)-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-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide is Cc1c(C)c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Cc2ccccc2)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-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide?

The InChIKey is KQUUMLRPBBRRNY-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H45N5O4/c1-26-27(2)38(45(28(26)3)40(41)48)35-21-31-13-14-43(37(46)19-29-9-5-4-6-10-29)23-33(31)22-36(35)39(47)44-24-32-12-8-7-11-30(32)20-34(44)25-42-15-17-49-18-16-42/h4-12,21-22,34H,13-20,23-25H2,1-3H3,(H2,41,48)/t34-/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-(2-phenylacetyl)-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-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide has a molecular weight of 659.83 g/mol, XLogP of 5.03, 6 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-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-1-carboxamide is sourced from PubChem (CID 175232546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).