N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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

C41H39FN4O6 — CID 112500231

IUPACN-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cccc(F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C41H39FN4O6/c1-26-34(41(49)46(30-10-12-33(47)13-11-30)31-9-5-8-29(42)19-31)20-37(43(26)2)35-21-38-39(52-25-51-38)22-36(35)40(48)45-23-28-7-4-3-6-27(28)18-32(45)24-44-14-16-50-17-15-44/h3-13,19-22,32,47H,14-18,23-25H2,1-2H3/t32-/m0/s1
InChIKeyKUQKLBHAXCLAGU-YTTGMZPUSA-N
MW702.78 g/mol
LogP6.45
Rot. Bonds7

About N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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 112500231) has the molecular formula C41H39FN4O6 and a molecular weight of 702.78 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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 CID112500231
Molecular FormulaC41H39FN4O6
Molecular Weight702.78 g/mol
Exact Mass702.29
IUPAC NameN-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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
SMILESCc1c(C(=O)N(c2ccc(O)cc2)c2cccc(F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C41H39FN4O6/c1-26-34(41(49)46(30-10-12-33(47)13-11-30)31-9-5-8-29(42)19-31)20-37(43(26)2)35-21-38-39(52-25-51-38)22-36(35)40(48)45-23-28-7-4-3-6-27(28)18-32(45)24-44-14-16-50-17-15-44/h3-13,19-22,32,47H,14-18,23-25H2,1-2H3/t32-/m0/s1
InChIKeyKUQKLBHAXCLAGU-YTTGMZPUSA-N
XLogP6.45
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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 112500231) is N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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 Cc1c(C(=O)N(c2ccc(O)cc2)c2cccc(F)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C.
What is the InChIKey of N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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 KUQKLBHAXCLAGU-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H39FN4O6/c1-26-34(41(49)46(30-10-12-33(47)13-11-30)31-9-5-8-29(42)19-31)20-37(43(26)2)35-21-38-39(52-25-51-38)22-36(35)40(48)45-23-28-7-4-3-6-27(28)18-32(45)24-44-14-16-50-17-15-44/h3-13,19-22,32,47H,14-18,23-25H2,1-2H3/t32-/m0/s1.
What are the key properties of N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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 702.78 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-(4-hydroxyphenyl)-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 112500231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).