N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide

C39H53N5O3 — CID 121453713

About N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide

N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide (PubChem CID 121453713) has the molecular formula C39H53N5O3 and a molecular weight of 639.88 g/mol. Its IUPAC name is N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide
• PubChem CID: 121453713
• Molecular Formula: C39H53N5O3
• Molecular Weight: 639.88 g/mol
• Exact Mass: 639.41
• IUPAC Name: N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CNCC3)n(C)c1C
• InChI: InChI=1S/C39H53N5O3/c1-5-7-15-43(16-8-6-2)38(45)34-24-37(41(4)28(34)3)35-22-30-13-14-40-25-32(30)23-36(35)39(46)44-26-31-12-10-9-11-29(31)21-33(44)27-42-17-19-47-20-18-42/h9-12,22-24,33,40H,5-8,13-21,25-27H2,1-4H3/t33-/m0/s1
• InChIKey: GVRHPPALCHCIOQ-XIFFEERXSA-N
• XLogP: 5.59
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.88
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide (CID 121453713) is N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CNCC3)n(C)c1C.

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

The InChIKey is GVRHPPALCHCIOQ-XIFFEERXSA-N. The full InChI is InChI=1S/C39H53N5O3/c1-5-7-15-43(16-8-6-2)38(45)34-24-37(41(4)28(34)3)35-22-30-13-14-40-25-32(30)23-36(35)39(46)44-26-31-12-10-9-11-29(31)21-33(44)27-42-17-19-47-20-18-42/h9-12,22-24,33,40H,5-8,13-21,25-27H2,1-4H3/t33-/m0/s1.

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

N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide has a molecular weight of 639.88 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 121453713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).