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

C40H40N6O7 — CID 112500265

IUPACN-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
SMILESCOc1ncc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n(C)c2C)c2ccc(O)cc2)cn1
InChIInChI=1S/C40H40N6O7/c1-25-32(39(49)46(28-8-10-31(47)11-9-28)30-20-41-40(50-3)42-21-30)17-35(43(25)2)33-18-36-37(53-24-52-36)19-34(33)38(48)45-22-27-7-5-4-6-26(27)16-29(45)23-44-12-14-51-15-13-44/h4-11,17-21,29,47H,12-16,22-24H2,1-3H3/t29-/m0/s1
InChIKeyKWGQAZUZSNYBRT-LJAQVGFWSA-N
MW716.80 g/mol
LogP5.11
Rot. Bonds8

About N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-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)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide (PubChem CID 112500265) has the molecular formula C40H40N6O7 and a molecular weight of 716.80 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-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)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
PubChem CID112500265
Molecular FormulaC40H40N6O7
Molecular Weight716.80 g/mol
Exact Mass716.30
IUPAC NameN-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide
SMILESCOc1ncc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n(C)c2C)c2ccc(O)cc2)cn1
InChIInChI=1S/C40H40N6O7/c1-25-32(39(49)46(28-8-10-31(47)11-9-28)30-20-41-40(50-3)42-21-30)17-35(43(25)2)33-18-36-37(53-24-52-36)19-34(33)38(48)45-22-27-7-5-4-6-26(27)16-29(45)23-44-12-14-51-15-13-44/h4-11,17-21,29,47H,12-16,22-24H2,1-3H3/t29-/m0/s1
InChIKeyKWGQAZUZSNYBRT-LJAQVGFWSA-N
XLogP5.11
TPSA131.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.80
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-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)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-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)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide (CID 112500265) is N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-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)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-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)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carboxamide is COc1ncc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n(C)c2C)c2ccc(O)cc2)cn1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-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 KWGQAZUZSNYBRT-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H40N6O7/c1-25-32(39(49)46(28-8-10-31(47)11-9-28)30-20-41-40(50-3)42-21-30)17-35(43(25)2)33-18-36-37(53-24-52-36)19-34(33)38(48)45-22-27-7-5-4-6-26(27)16-29(45)23-44-12-14-51-15-13-44/h4-11,17-21,29,47H,12-16,22-24H2,1-3H3/t29-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-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)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-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 716.80 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-(2-methoxypyrimidin-5-yl)-1,2-dimethyl-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 112500265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).