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

C41H39Cl2N5O5 — CID 162467714

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

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-hydroxyphenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide;hydrochloride (PubChem CID 162467714) has the molecular formula C41H39Cl2N5O5 and a molecular weight of 752.70 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-hydroxyphenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-hydroxyphenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide;hydrochloride
• PubChem CID: 162467714
• Molecular Formula: C41H39Cl2N5O5
• Molecular Weight: 752.70 g/mol
• Exact Mass: 751.23
• IUPAC Name: 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-hydroxyphenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide;hydrochloride
• SMILES: Cc1c(C(=O)N(c2ccc(O)cc2)c2ccc(O)c(C#N)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.Cl
• InChI: InChI=1S/C41H38ClN5O5.ClH/c1-26-36(41(51)47(31-8-11-34(48)12-9-31)32-10-14-39(49)29(20-32)23-43)22-38(44(26)2)37-21-30(42)7-13-35(37)40(50)46-24-28-6-4-3-5-27(28)19-33(46)25-45-15-17-52-18-16-45;/h3-14,20-22,33,48-49H,15-19,24-25H2,1-2H3;1H/t33-;/m0./s1
• InChIKey: YMTGJQGHVAKSSM-WAQYZQTGSA-N
• XLogP: 7.24
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.70
LogP ≤ 5	7.24
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-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-hydroxyphenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide;hydrochloride?

The IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-hydroxyphenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide;hydrochloride (CID 162467714) is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-hydroxyphenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide;hydrochloride.

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

The canonical SMILES for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-hydroxyphenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide;hydrochloride is Cc1c(C(=O)N(c2ccc(O)cc2)c2ccc(O)c(C#N)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.Cl.

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

The InChIKey is YMTGJQGHVAKSSM-WAQYZQTGSA-N. The full InChI is InChI=1S/C41H38ClN5O5.ClH/c1-26-36(41(51)47(31-8-11-34(48)12-9-31)32-10-14-39(49)29(20-32)23-43)22-38(44(26)2)37-21-30(42)7-13-35(37)40(50)46-24-28-6-4-3-5-27(28)19-33(46)25-45-15-17-52-18-16-45;/h3-14,20-22,33,48-49H,15-19,24-25H2,1-2H3;1H/t33-;/m0./s1.

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

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-hydroxyphenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide;hydrochloride has a molecular weight of 752.70 g/mol, XLogP of 7.24, 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-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-cyano-4-hydroxyphenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 162467714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).