5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

C41H41ClN6O4 — CID 175396028

About 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide

5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 175396028) has the molecular formula C41H41ClN6O4 and a molecular weight of 717.27 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 175396028
• Molecular Formula: C41H41ClN6O4
• Molecular Weight: 717.27 g/mol
• Exact Mass: 716.29
• IUPAC Name: 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
• SMILES: Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CC3CNCCO3)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
• InChI: InChI=1S/C41H41ClN6O4/c1-25-36(41(51)48(30-10-12-33(49)13-11-30)38-20-32(22-43)45(3)26(38)2)21-39(46(25)4)37-18-29(42)9-14-35(37)40(50)47-24-28-8-6-5-7-27(28)17-31(47)19-34-23-44-15-16-52-34/h5-14,18,20-21,31,34,44,49H,15-17,19,23-24H2,1-4H3/t31-,34?/m0/s1
• InChIKey: HXDNKHSPZVSRJM-PTYUOYDSSA-N
• XLogP: 6.80
• TPSA: 115.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.27
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (CID 175396028) is 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is Cc1c(N(C(=O)c2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CC3CNCCO3)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C.

What is the InChIKey of 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?

The InChIKey is HXDNKHSPZVSRJM-PTYUOYDSSA-N. The full InChI is InChI=1S/C41H41ClN6O4/c1-25-36(41(51)48(30-10-12-33(49)13-11-30)38-20-32(22-43)45(3)26(38)2)21-39(46(25)4)37-18-29(42)9-14-35(37)40(50)47-24-28-8-6-5-7-27(28)17-31(47)19-34-23-44-15-16-52-34/h5-14,18,20-21,31,34,44,49H,15-17,19,23-24H2,1-4H3/t31-,34?/m0/s1.

What are the key properties of 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?

5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 717.27 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-[(3S)-3-(morpholin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 175396028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).