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

C42H41ClN6O6 — CID 121362837

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

N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride (PubChem CID 121362837) has the molecular formula C42H41ClN6O6 and a molecular weight of 761.28 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride
• PubChem CID: 121362837
• Molecular Formula: C42H41ClN6O6
• Molecular Weight: 761.28 g/mol
• Exact Mass: 760.28
• IUPAC Name: N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride
• SMILES: Cc1cc(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cn1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1CN1CCOCC1)OCO2.Cl
• InChI: InChI=1S/C42H40N6O6.ClH/c1-27-17-31(41(50)48(32-7-9-35(49)10-8-32)33-19-29-11-12-44(2)40(29)43-22-33)24-46(27)37-21-39-38(53-26-54-39)20-36(37)42(51)47-23-30-6-4-3-5-28(30)18-34(47)25-45-13-15-52-16-14-45;/h3-12,17,19-22,24,34,49H,13-16,18,23,25-26H2,1-2H3;1H/t34-;/m0./s1
• InChIKey: GGKNNJUAFVSMHU-GXUZKUJRSA-N
• XLogP: 6.41
• TPSA: 114.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.28
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

The IUPAC name of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride (CID 121362837) is N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride.

What is the SMILES notation for N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

The canonical SMILES for N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride is Cc1cc(C(=O)N(c2ccc(O)cc2)c2cnc3c(ccn3C)c2)cn1-c1cc2c(cc1C(=O)N1Cc3ccccc3C[C@H]1CN1CCOCC1)OCO2.Cl.

What is the InChIKey of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

The InChIKey is GGKNNJUAFVSMHU-GXUZKUJRSA-N. The full InChI is InChI=1S/C42H40N6O6.ClH/c1-27-17-31(41(50)48(32-7-9-35(49)10-8-32)33-19-29-11-12-44(2)40(29)43-22-33)24-46(27)37-21-39-38(53-26-54-39)20-36(37)42(51)47-23-30-6-4-3-5-28(30)18-34(47)25-45-13-15-52-16-14-45;/h3-12,17,19-22,24,34,49H,13-16,18,23,25-26H2,1-2H3;1H/t34-;/m0./s1.

What are the key properties of N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride?

N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride has a molecular weight of 761.28 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-5-methyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 121362837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).