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

C36H32ClN3O4 — CID 112500252

IUPAC5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1C
InChIInChI=1S/C36H32ClN3O4/c1-23-32(36(44)40(27-10-4-3-5-11-27)28-13-15-30(42)16-14-28)20-34(38(23)2)33-19-26(37)12-17-31(33)35(43)39-21-25-9-7-6-8-24(25)18-29(39)22-41/h3-17,19-20,29,41-42H,18,21-22H2,1-2H3/t29-/m0/s1
InChIKeyDBJNUHJNYBMHBY-LJAQVGFWSA-N
MW606.12 g/mol
LogP6.90
Rot. Bonds6

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

5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (PubChem CID 112500252) has the molecular formula C36H32ClN3O4 and a molecular weight of 606.12 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
PubChem CID112500252
Molecular FormulaC36H32ClN3O4
Molecular Weight606.12 g/mol
Exact Mass605.21
IUPAC Name5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2ccc(O)cc2)cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1C
InChIInChI=1S/C36H32ClN3O4/c1-23-32(36(44)40(27-10-4-3-5-11-27)28-13-15-30(42)16-14-28)20-34(38(23)2)33-19-26(37)12-17-31(33)35(43)39-21-25-9-7-6-8-24(25)18-29(39)22-41/h3-17,19-20,29,41-42H,18,21-22H2,1-2H3/t29-/m0/s1
InChIKeyDBJNUHJNYBMHBY-LJAQVGFWSA-N
XLogP6.90
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.12
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (CID 112500252) is 5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-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-[(3S)-3-(hydroxymethyl)-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-[(3S)-3-(hydroxymethyl)-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]2CO)n1C.
What is the InChIKey of 5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The InChIKey is DBJNUHJNYBMHBY-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H32ClN3O4/c1-23-32(36(44)40(27-10-4-3-5-11-27)28-13-15-30(42)16-14-28)20-34(38(23)2)33-19-26(37)12-17-31(33)35(43)39-21-25-9-7-6-8-24(25)18-29(39)22-41/h3-17,19-20,29,41-42H,18,21-22H2,1-2H3/t29-/m0/s1.
What are the key properties of 5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 606.12 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 112500252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).