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

C47H44N6O5 — CID 112500269

IUPACN-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc(CNC(=O)COc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C47H44N6O5/c1-30-22-33-10-8-9-11-35(33)28-52(30)46(56)40-19-14-32(26-48-44(55)29-58-39-12-6-5-7-13-39)23-42(40)43-25-41(31(2)51(43)4)47(57)53(36-15-17-38(54)18-16-36)37-24-34-20-21-50(3)45(34)49-27-37/h5-21,23-25,27,30,54H,22,26,28-29H2,1-4H3,(H,48,55)/t30-/m1/s1
InChIKeyOAQGTQJNBXVFIE-SSEXGKCCSA-N
MW772.91 g/mol
LogP7.85
Rot. Bonds10

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

N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (PubChem CID 112500269) has the molecular formula C47H44N6O5 and a molecular weight of 772.91 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
PubChem CID112500269
Molecular FormulaC47H44N6O5
Molecular Weight772.91 g/mol
Exact Mass772.34
IUPAC NameN-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc(CNC(=O)COc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C
InChIInChI=1S/C47H44N6O5/c1-30-22-33-10-8-9-11-35(33)28-52(30)46(56)40-19-14-32(26-48-44(55)29-58-39-12-6-5-7-13-39)23-42(40)43-25-41(31(2)51(43)4)47(57)53(36-15-17-38(54)18-16-36)37-24-34-20-21-50(3)45(34)49-27-37/h5-21,23-25,27,30,54H,22,26,28-29H2,1-4H3,(H,48,55)/t30-/m1/s1
InChIKeyOAQGTQJNBXVFIE-SSEXGKCCSA-N
XLogP7.85
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-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-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (CID 112500269) is N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-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-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc(CNC(=O)COc3ccccc3)ccc2C(=O)N2Cc3ccccc3C[C@H]2C)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The InChIKey is OAQGTQJNBXVFIE-SSEXGKCCSA-N. The full InChI is InChI=1S/C47H44N6O5/c1-30-22-33-10-8-9-11-35(33)28-52(30)46(56)40-19-14-32(26-48-44(55)29-58-39-12-6-5-7-13-39)23-42(40)43-25-41(31(2)51(43)4)47(57)53(36-15-17-38(54)18-16-36)37-24-34-20-21-50(3)45(34)49-27-37/h5-21,23-25,27,30,54H,22,26,28-29H2,1-4H3,(H,48,55)/t30-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide has a molecular weight of 772.91 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[(2-phenoxyacetyl)amino]methyl]phenyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 112500269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).