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

C39H40N6O6 — CID 112500262

IUPACN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-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)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C39H40N6O6/c1-25-32(39(48)45(30-20-40-41(2)22-30)28-8-10-31(46)11-9-28)17-35(42(25)3)33-18-36-37(51-24-50-36)19-34(33)38(47)44-21-27-7-5-4-6-26(27)16-29(44)23-43-12-14-49-15-13-43/h4-11,17-20,22,29,46H,12-16,21,23-24H2,1-3H3/t29-/m0/s1
InChIKeyCZKRPDMUSUKYSA-LJAQVGFWSA-N
MW688.79 g/mol
LogP5.05
Rot. Bonds7

About N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-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-methylpyrazol-4-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 112500262) has the molecular formula C39H40N6O6 and a molecular weight of 688.79 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-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-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
PubChem CID112500262
Molecular FormulaC39H40N6O6
Molecular Weight688.79 g/mol
Exact Mass688.30
IUPAC NameN-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-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)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C39H40N6O6/c1-25-32(39(48)45(30-20-40-41(2)22-30)28-8-10-31(46)11-9-28)17-35(42(25)3)33-18-36-37(51-24-50-36)19-34(33)38(47)44-21-27-7-5-4-6-26(27)16-29(44)23-43-12-14-49-15-13-43/h4-11,17-20,22,29,46H,12-16,21,23-24H2,1-3H3/t29-/m0/s1
InChIKeyCZKRPDMUSUKYSA-LJAQVGFWSA-N
XLogP5.05
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-yl)-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide (CID 112500262) is N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-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)c2cnn(C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C.
What is the InChIKey of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-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 CZKRPDMUSUKYSA-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H40N6O6/c1-25-32(39(48)45(30-20-40-41(2)22-30)28-8-10-31(46)11-9-28)17-35(42(25)3)33-18-36-37(51-24-50-36)19-34(33)38(47)44-21-27-7-5-4-6-26(27)16-29(44)23-43-12-14-49-15-13-43/h4-11,17-20,22,29,46H,12-16,21,23-24H2,1-3H3/t29-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1,2-dimethyl-N-(1-methylpyrazol-4-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-methylpyrazol-4-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 688.79 g/mol, XLogP of 5.05, 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-methylpyrazol-4-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 112500262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).