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

C43H42N6O6 — CID 112500258

IUPACN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C43H42N6O6/c1-27-35(43(52)49(31-8-10-34(50)11-9-31)32-19-29-12-13-45(2)41(29)44-23-32)20-38(46(27)3)36-21-39-40(55-26-54-39)22-37(36)42(51)48-24-30-7-5-4-6-28(30)18-33(48)25-47-14-16-53-17-15-47/h4-13,19-23,33,50H,14-18,24-26H2,1-3H3/t33-/m0/s1
InChIKeyHPJLNZRWUDZCKR-XIFFEERXSA-N
MW738.85 g/mol
LogP6.20
Rot. Bonds7

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

N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide (PubChem CID 112500258) has the molecular formula C43H42N6O6 and a molecular weight of 738.85 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
PubChem CID112500258
Molecular FormulaC43H42N6O6
Molecular Weight738.85 g/mol
Exact Mass738.32
IUPAC NameN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C43H42N6O6/c1-27-35(43(52)49(31-8-10-34(50)11-9-31)32-19-29-12-13-45(2)41(29)44-23-32)20-38(46(27)3)36-21-39-40(55-26-54-39)22-37(36)42(51)48-24-30-7-5-4-6-28(30)18-33(48)25-47-14-16-53-17-15-47/h4-13,19-23,33,50H,14-18,24-26H2,1-3H3/t33-/m0/s1
InChIKeyHPJLNZRWUDZCKR-XIFFEERXSA-N
XLogP6.20
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-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-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide (CID 112500258) is N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
The InChIKey is HPJLNZRWUDZCKR-XIFFEERXSA-N. The full InChI is InChI=1S/C43H42N6O6/c1-27-35(43(52)49(31-8-10-34(50)11-9-31)32-19-29-12-13-45(2)41(29)44-23-32)20-38(46(27)3)36-21-39-40(55-26-54-39)22-37(36)42(51)48-24-30-7-5-4-6-28(30)18-33(48)25-47-14-16-53-17-15-47/h4-13,19-23,33,50H,14-18,24-26H2,1-3H3/t33-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide?
N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide has a molecular weight of 738.85 g/mol, XLogP of 6.20, 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-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 112500258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).