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

C41H43ClN6O3 — CID 151304685

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

4-[N-[[5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrol-3-yl]methyl]-4-hydroxyanilino]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 151304685) has the molecular formula C41H43ClN6O3 and a molecular weight of 703.29 g/mol. Its IUPAC name is 4-[N-[[5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrol-3-yl]methyl]-4-hydroxyanilino]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[N-[[5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrol-3-yl]methyl]-4-hydroxyanilino]-1,5-dimethylpyrrole-2-carbonitrile
• PubChem CID: 151304685
• Molecular Formula: C41H43ClN6O3
• Molecular Weight: 703.29 g/mol
• Exact Mass: 702.31
• IUPAC Name: 4-[N-[[5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrol-3-yl]methyl]-4-hydroxyanilino]-1,5-dimethylpyrrole-2-carbonitrile
• SMILES: Cc1c(N(Cc2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C
• InChI: InChI=1S/C41H43ClN6O3/c1-27-31(25-47(33-10-12-36(49)13-11-33)39-22-34(23-43)44(3)28(39)2)20-40(45(27)4)38-21-32(42)9-14-37(38)41(50)48-24-30-8-6-5-7-29(30)19-35(48)26-46-15-17-51-18-16-46/h5-14,20-22,35,49H,15-19,24-26H2,1-4H3/t35-/m0/s1
• InChIKey: ODDQCARBHJBBAE-DHUJRADRSA-N
• XLogP: 7.12
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.29
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[N-[[5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrol-3-yl]methyl]-4-hydroxyanilino]-1,5-dimethylpyrrole-2-carbonitrile (CID 151304685) is 4-[N-[[5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrol-3-yl]methyl]-4-hydroxyanilino]-1,5-dimethylpyrrole-2-carbonitrile.

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

The canonical SMILES for 4-[N-[[5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrol-3-yl]methyl]-4-hydroxyanilino]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(N(Cc2cc(-c3cc(Cl)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(O)cc2)cc(C#N)n1C.

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

The InChIKey is ODDQCARBHJBBAE-DHUJRADRSA-N. The full InChI is InChI=1S/C41H43ClN6O3/c1-27-31(25-47(33-10-12-36(49)13-11-33)39-22-34(23-43)44(3)28(39)2)20-40(45(27)4)38-21-32(42)9-14-37(38)41(50)48-24-30-8-6-5-7-29(30)19-35(48)26-46-15-17-51-18-16-46/h5-14,20-22,35,49H,15-19,24-26H2,1-4H3/t35-/m0/s1.

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

4-[N-[[5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrol-3-yl]methyl]-4-hydroxyanilino]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 703.29 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[[5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethylpyrrol-3-yl]methyl]-4-hydroxyanilino]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 151304685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).