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]-N-phenylpyrrole-3-carboxamide

C43H42N6O5 — CID 112500278

IUPAC1,2-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]-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C43H42N6O5/c1-28-35(43(51)49(32-11-5-4-6-12-32)33-20-30-13-14-45(2)41(30)44-24-33)21-38(46(28)3)36-22-39-40(54-27-53-39)23-37(36)42(50)48-25-31-10-8-7-9-29(31)19-34(48)26-47-15-17-52-18-16-47/h4-14,20-24,34H,15-19,25-27H2,1-3H3/t34-/m0/s1
InChIKeyFENDEMYTAROQAS-UMSFTDKQSA-N
MW722.85 g/mol
LogP6.49
Rot. Bonds7

About 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]-N-phenylpyrrole-3-carboxamide

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]-N-phenylpyrrole-3-carboxamide (PubChem CID 112500278) has the molecular formula C43H42N6O5 and a molecular weight of 722.85 g/mol. Its IUPAC name is 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]-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1,2-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]-N-phenylpyrrole-3-carboxamide
PubChem CID112500278
Molecular FormulaC43H42N6O5
Molecular Weight722.85 g/mol
Exact Mass722.32
IUPAC Name1,2-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]-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C43H42N6O5/c1-28-35(43(51)49(32-11-5-4-6-12-32)33-20-30-13-14-45(2)41(30)44-24-33)21-38(46(28)3)36-22-39-40(54-27-53-39)23-37(36)42(50)48-25-31-10-8-7-9-29(31)19-34(48)26-47-15-17-52-18-16-47/h4-14,20-24,34H,15-19,25-27H2,1-3H3/t34-/m0/s1
InChIKeyFENDEMYTAROQAS-UMSFTDKQSA-N
XLogP6.49
TPSA94.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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]-N-phenylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-phenylpyrrole-3-carboxamide?
The IUPAC name of 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]-N-phenylpyrrole-3-carboxamide (CID 112500278) is 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]-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 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]-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for 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]-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C.
What is the InChIKey of 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]-N-phenylpyrrole-3-carboxamide?
The InChIKey is FENDEMYTAROQAS-UMSFTDKQSA-N. The full InChI is InChI=1S/C43H42N6O5/c1-28-35(43(51)49(32-11-5-4-6-12-32)33-20-30-13-14-45(2)41(30)44-24-33)21-38(46(28)3)36-22-39-40(54-27-53-39)23-37(36)42(50)48-25-31-10-8-7-9-29(31)19-34(48)26-47-15-17-52-18-16-47/h4-14,20-24,34H,15-19,25-27H2,1-3H3/t34-/m0/s1.
What are the key properties of 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]-N-phenylpyrrole-3-carboxamide?
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]-N-phenylpyrrole-3-carboxamide has a molecular weight of 722.85 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 112500278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).