N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-[(4-methylpiperazin-1-yl)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

C44H45N7O5 — CID 112500282

IUPACN-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-[(4-methylpiperazin-1-yl)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]2CN2CCN(C)CC2)OCO3)n1C
InChIInChI=1S/C44H45N7O5/c1-28-36(44(54)51(32-9-11-35(52)12-10-32)33-20-30-13-14-47(3)42(30)45-24-33)21-39(48(28)4)37-22-40-41(56-27-55-40)23-38(37)43(53)50-25-31-8-6-5-7-29(31)19-34(50)26-49-17-15-46(2)16-18-49/h5-14,20-24,34,52H,15-19,25-27H2,1-4H3/t34-/m0/s1
InChIKeyYTFVPGUAJPULAZ-UMSFTDKQSA-N
MW751.89 g/mol
LogP6.11
Rot. Bonds7

About N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-[(4-methylpiperazin-1-yl)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-[(3S)-3-[(4-methylpiperazin-1-yl)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 112500282) has the molecular formula C44H45N7O5 and a molecular weight of 751.89 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-[(4-methylpiperazin-1-yl)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-[(3S)-3-[(4-methylpiperazin-1-yl)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 CID112500282
Molecular FormulaC44H45N7O5
Molecular Weight751.89 g/mol
Exact Mass751.35
IUPAC NameN-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-[(4-methylpiperazin-1-yl)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]2CN2CCN(C)CC2)OCO3)n1C
InChIInChI=1S/C44H45N7O5/c1-28-36(44(54)51(32-9-11-35(52)12-10-32)33-20-30-13-14-47(3)42(30)45-24-33)21-39(48(28)4)37-22-40-41(56-27-55-40)23-38(37)43(53)50-25-31-8-6-5-7-29(31)19-34(50)26-49-17-15-46(2)16-18-49/h5-14,20-24,34,52H,15-19,25-27H2,1-4H3/t34-/m0/s1
InChIKeyYTFVPGUAJPULAZ-UMSFTDKQSA-N
XLogP6.11
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-[(4-methylpiperazin-1-yl)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-[(3S)-3-[(4-methylpiperazin-1-yl)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-[(3S)-3-[(4-methylpiperazin-1-yl)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 112500282) is N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-[(4-methylpiperazin-1-yl)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-[(3S)-3-[(4-methylpiperazin-1-yl)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-[(3S)-3-[(4-methylpiperazin-1-yl)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]2CN2CCN(C)CC2)OCO3)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-[(4-methylpiperazin-1-yl)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 YTFVPGUAJPULAZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H45N7O5/c1-28-36(44(54)51(32-9-11-35(52)12-10-32)33-20-30-13-14-47(3)42(30)45-24-33)21-39(48(28)4)37-22-40-41(56-27-55-40)23-38(37)43(53)50-25-31-8-6-5-7-29(31)19-34(50)26-49-17-15-46(2)16-18-49/h5-14,20-24,34,52H,15-19,25-27H2,1-4H3/t34-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-[(4-methylpiperazin-1-yl)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-[(3S)-3-[(4-methylpiperazin-1-yl)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 751.89 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1,2-dimethyl-5-[6-[(3S)-3-[(4-methylpiperazin-1-yl)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 112500282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).