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

C50H54F3N5O5 — CID 121453322

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

N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide (PubChem CID 121453322) has the molecular formula C50H54F3N5O5 and a molecular weight of 862.01 g/mol. Its IUPAC name is N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
• PubChem CID: 121453322
• Molecular Formula: C50H54F3N5O5
• Molecular Weight: 862.01 g/mol
• Exact Mass: 861.41
• IUPAC Name: N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
• SMILES: CCCCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)C(F)(F)F)CC3)n(C)c1C)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C50H54F3N5O5/c1-4-5-20-57(40-15-17-42(18-16-40)63-33-35-11-7-6-8-12-35)47(59)43-29-46(54(3)34(43)2)44-27-37-19-21-56(49(61)50(51,52)53)30-39(37)28-45(44)48(60)58-31-38-14-10-9-13-36(38)26-41(58)32-55-22-24-62-25-23-55/h6-18,27-29,41H,4-5,19-26,30-33H2,1-3H3/t41-/m0/s1
• InChIKey: GIJZOWUPZCADEC-RWYGWLOXSA-N
• XLogP: 8.37
• TPSA: 87.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.01
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide (CID 121453322) is N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide.

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

The canonical SMILES for N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide is CCCCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)C(F)(F)F)CC3)n(C)c1C)c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is GIJZOWUPZCADEC-RWYGWLOXSA-N. The full InChI is InChI=1S/C50H54F3N5O5/c1-4-5-20-57(40-15-17-42(18-16-40)63-33-35-11-7-6-8-12-35)47(59)43-29-46(54(3)34(43)2)44-27-37-19-21-56(49(61)50(51,52)53)30-39(37)28-45(44)48(60)58-31-38-14-10-9-13-36(38)26-41(58)32-55-22-24-62-25-23-55/h6-18,27-29,41H,4-5,19-26,30-33H2,1-3H3/t41-/m0/s1.

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

N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide has a molecular weight of 862.01 g/mol, XLogP of 8.37, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 121453322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).