N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide

C35H35N5O4 — CID 112500245

IUPACN-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)c1
InChIInChI=1S/C35H35N5O4/c1-22-16-24-8-6-7-9-25(24)20-39(22)34(42)30-15-14-29(44-5)17-32(30)33-18-31(23(2)38(33)4)35(43)40(27-19-36-37(3)21-27)26-10-12-28(41)13-11-26/h6-15,17-19,21-22,41H,16,20H2,1-5H3/t22-/m1/s1
InChIKeyWTZMIWDHCRHCNG-JOCHJYFZSA-N
MW589.70 g/mol
LogP6.01
Rot. Bonds6

About N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide

N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (PubChem CID 112500245) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
PubChem CID112500245
Molecular FormulaC35H35N5O4
Molecular Weight589.70 g/mol
Exact Mass589.27
IUPAC NameN-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)c1
InChIInChI=1S/C35H35N5O4/c1-22-16-24-8-6-7-9-25(24)20-39(22)34(42)30-15-14-29(44-5)17-32(30)33-18-31(23(2)38(33)4)35(43)40(27-19-36-37(3)21-27)26-10-12-28(41)13-11-26/h6-15,17-19,21-22,41H,16,20H2,1-5H3/t22-/m1/s1
InChIKeyWTZMIWDHCRHCNG-JOCHJYFZSA-N
XLogP6.01
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide (CID 112500245) is N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(c3ccc(O)cc3)c3cnn(C)c3)c(C)n2C)c1.
What is the InChIKey of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
The InChIKey is WTZMIWDHCRHCNG-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-22-16-24-8-6-7-9-25(24)20-39(22)34(42)30-15-14-29(44-5)17-32(30)33-18-31(23(2)38(33)4)35(43)40(27-19-36-37(3)21-27)26-10-12-28(41)13-11-26/h6-15,17-19,21-22,41H,16,20H2,1-5H3/t22-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 589.70 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-5-[5-methoxy-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,2-dimethyl-N-(1-methylpyrazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).