5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide

C42H43ClN4O4 — CID 112500317

About 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide

5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (PubChem CID 112500317) has the molecular formula C42H43ClN4O4 and a molecular weight of 703.28 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
• PubChem CID: 112500317
• Molecular Formula: C42H43ClN4O4
• Molecular Weight: 703.28 g/mol
• Exact Mass: 702.30
• IUPAC Name: 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CCCN2CCOCC2)n1C
• InChI: InChI=1S/C42H43ClN4O4/c1-29-38(42(50)47(33-11-4-3-5-12-33)34-15-17-36(48)18-16-34)27-40(44(29)2)39-26-32(43)14-19-37(39)41(49)46-28-31-10-7-6-9-30(31)25-35(46)13-8-20-45-21-23-51-24-22-45/h3-7,9-12,14-19,26-27,35,48H,8,13,20-25,28H2,1-2H3/t35-/m1/s1
• InChIKey: JNHPJEDBSYDKCW-PGUFJCEWSA-N
• XLogP: 8.02
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.28
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?

The IUPAC name of 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (CID 112500317) is 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?

The canonical SMILES for 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CCCN2CCOCC2)n1C.

What is the InChIKey of 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?

The InChIKey is JNHPJEDBSYDKCW-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H43ClN4O4/c1-29-38(42(50)47(33-11-4-3-5-12-33)34-15-17-36(48)18-16-34)27-40(44(29)2)39-26-32(43)14-19-37(39)41(49)46-28-31-10-7-6-9-30(31)25-35(46)13-8-20-45-21-23-51-24-22-45/h3-7,9-12,14-19,26-27,35,48H,8,13,20-25,28H2,1-2H3/t35-/m1/s1.

What are the key properties of 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?

5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 703.28 g/mol, XLogP of 8.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-[(3R)-3-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 112500317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).