N-(3-fluoro-4-methylphenyl)-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

C42H41FN4O6 — CID 112500230

IUPACN-(3-fluoro-4-methylphenyl)-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
SMILESCc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n(C)c2C)c2ccc(O)cc2)cc1F
InChIInChI=1S/C42H41FN4O6/c1-26-8-9-31(19-37(26)43)47(30-10-12-33(48)13-11-30)42(50)34-20-38(44(3)27(34)2)35-21-39-40(53-25-52-39)22-36(35)41(49)46-23-29-7-5-4-6-28(29)18-32(46)24-45-14-16-51-17-15-45/h4-13,19-22,32,48H,14-18,23-25H2,1-3H3/t32-/m0/s1
InChIKeyYPWUNFQFRVSXPG-YTTGMZPUSA-N
MW716.81 g/mol
LogP6.76
Rot. Bonds7

About N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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 112500230) has the molecular formula C42H41FN4O6 and a molecular weight of 716.81 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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 CID112500230
Molecular FormulaC42H41FN4O6
Molecular Weight716.81 g/mol
Exact Mass716.30
IUPAC NameN-(3-fluoro-4-methylphenyl)-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
SMILESCc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n(C)c2C)c2ccc(O)cc2)cc1F
InChIInChI=1S/C42H41FN4O6/c1-26-8-9-31(19-37(26)43)47(30-10-12-33(48)13-11-30)42(50)34-20-38(44(3)27(34)2)35-21-39-40(53-25-52-39)22-36(35)41(49)46-23-29-7-5-4-6-28(29)18-32(46)24-45-14-16-51-17-15-45/h4-13,19-22,32,48H,14-18,23-25H2,1-3H3/t32-/m0/s1
InChIKeyYPWUNFQFRVSXPG-YTTGMZPUSA-N
XLogP6.76
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.81
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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 112500230) is N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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 Cc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n(C)c2C)c2ccc(O)cc2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-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 YPWUNFQFRVSXPG-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H41FN4O6/c1-26-8-9-31(19-37(26)43)47(30-10-12-33(48)13-11-30)42(50)34-20-38(44(3)27(34)2)35-21-39-40(53-25-52-39)22-36(35)41(49)46-23-29-7-5-4-6-28(29)18-32(46)24-45-14-16-51-17-15-45/h4-13,19-22,32,48H,14-18,23-25H2,1-3H3/t32-/m0/s1.
What are the key properties of N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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 716.81 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-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 112500230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).