N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide

C39H35N5O5 — CID 112500256

IUPACN-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1C
InChIInChI=1S/C39H35N5O5/c1-23-15-25-7-5-6-8-27(25)21-43(23)38(46)33-19-36-35(48-22-49-36)18-32(33)34-17-31(24(2)42(34)4)39(47)44(28-9-11-30(45)12-10-28)29-16-26-13-14-41(3)37(26)40-20-29/h5-14,16-20,23,45H,15,21-22H2,1-4H3/t23-/m1/s1
InChIKeyYOEHANQPAWEQEC-HSZRJFAPSA-N
MW653.74 g/mol
LogP6.89
Rot. Bonds5

About N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide

N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (PubChem CID 112500256) has the molecular formula C39H35N5O5 and a molecular weight of 653.74 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
PubChem CID112500256
Molecular FormulaC39H35N5O5
Molecular Weight653.74 g/mol
Exact Mass653.26
IUPAC NameN-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1C
InChIInChI=1S/C39H35N5O5/c1-23-15-25-7-5-6-8-27(25)21-43(23)38(46)33-19-36-35(48-22-49-36)18-32(33)34-17-31(24(2)42(34)4)39(47)44(28-9-11-30(45)12-10-28)29-16-26-13-14-41(3)37(26)40-20-29/h5-14,16-20,23,45H,15,21-22H2,1-4H3/t23-/m1/s1
InChIKeyYOEHANQPAWEQEC-HSZRJFAPSA-N
XLogP6.89
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (CID 112500256) is N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The InChIKey is YOEHANQPAWEQEC-HSZRJFAPSA-N. The full InChI is InChI=1S/C39H35N5O5/c1-23-15-25-7-5-6-8-27(25)21-43(23)38(46)33-19-36-35(48-22-49-36)18-32(33)34-17-31(24(2)42(34)4)39(47)44(28-9-11-30(45)12-10-28)29-16-26-13-14-41(3)37(26)40-20-29/h5-14,16-20,23,45H,15,21-22H2,1-4H3/t23-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide has a molecular weight of 653.74 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).