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

C40H38ClFN4O4 — CID 112500248

IUPAC5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cccc(F)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C40H38ClFN4O4/c1-26-36(40(49)46(31-11-13-34(47)14-12-31)32-9-5-8-30(42)22-32)23-38(43(26)2)37-21-29(41)10-15-35(37)39(48)45-24-28-7-4-3-6-27(28)20-33(45)25-44-16-18-50-19-17-44/h3-15,21-23,33,47H,16-20,24-25H2,1-2H3/t33-/m0/s1
InChIKeyOYNNAVKYRRJYDR-XIFFEERXSA-N
MW693.22 g/mol
LogP7.38
Rot. Bonds7

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

5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 112500248) has the molecular formula C40H38ClFN4O4 and a molecular weight of 693.22 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-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
PubChem CID112500248
Molecular FormulaC40H38ClFN4O4
Molecular Weight693.22 g/mol
Exact Mass692.26
IUPAC Name5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cccc(F)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C
InChIInChI=1S/C40H38ClFN4O4/c1-26-36(40(49)46(31-11-13-34(47)14-12-31)32-9-5-8-30(42)22-32)23-38(43(26)2)37-21-29(41)10-15-35(37)39(48)45-24-28-7-4-3-6-27(28)20-33(45)25-44-16-18-50-19-17-44/h3-15,21-23,33,47H,16-20,24-25H2,1-2H3/t33-/m0/s1
InChIKeyOYNNAVKYRRJYDR-XIFFEERXSA-N
XLogP7.38
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.22
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide with MolForge

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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-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide (CID 112500248) is 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide.
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-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cccc(F)c2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C.
What is the InChIKey of 5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is OYNNAVKYRRJYDR-XIFFEERXSA-N. The full InChI is InChI=1S/C40H38ClFN4O4/c1-26-36(40(49)46(31-11-13-34(47)14-12-31)32-9-5-8-30(42)22-32)23-38(43(26)2)37-21-29(41)10-15-35(37)39(48)45-24-28-7-4-3-6-27(28)20-33(45)25-44-16-18-50-19-17-44/h3-15,21-23,33,47H,16-20,24-25H2,1-2H3/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-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide?
5-[5-chloro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 693.22 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluorophenyl)-N-(4-hydroxyphenyl)-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 112500248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).