N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[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

C43H44N6O6 — CID 112500264

IUPACN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[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(c2)CCN3C)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C43H44N6O6/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/h4-11,19-23,33,50H,12-18,24-26H2,1-3H3/t33-/m0/s1
InChIKeyOALBHKIOPDBEBU-XIFFEERXSA-N
MW740.86 g/mol
LogP5.70
Rot. Bonds7

About N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[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-methyl-2,3-dihydropyrrolo[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 112500264) has the molecular formula C43H44N6O6 and a molecular weight of 740.86 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[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-methyl-2,3-dihydropyrrolo[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 CID112500264
Molecular FormulaC43H44N6O6
Molecular Weight740.86 g/mol
Exact Mass740.33
IUPAC NameN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[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(c2)CCN3C)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C43H44N6O6/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/h4-11,19-23,33,50H,12-18,24-26H2,1-3H3/t33-/m0/s1
InChIKeyOALBHKIOPDBEBU-XIFFEERXSA-N
XLogP5.70
TPSA112.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.86
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[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-methyl-2,3-dihydropyrrolo[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 112500264) is N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[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-methyl-2,3-dihydropyrrolo[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-methyl-2,3-dihydropyrrolo[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(c2)CCN3C)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[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 OALBHKIOPDBEBU-XIFFEERXSA-N. The full InChI is InChI=1S/C43H44N6O6/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/h4-11,19-23,33,50H,12-18,24-26H2,1-3H3/t33-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methyl-2,3-dihydropyrrolo[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-methyl-2,3-dihydropyrrolo[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 740.86 g/mol, XLogP of 5.70, 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-methyl-2,3-dihydropyrrolo[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 112500264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).