5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide

C45H42FN3O4 — CID 168969603

IUPAC5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3CCc4ccccc4C3)n(C)c2C)c2ccc(OCc3ccccc3)cc2)c1C
InChIInChI=1S/C45H42FN3O4/c1-30-34(15-10-16-43(30)52-4)28-49(37-18-20-38(21-19-37)53-29-32-11-6-5-7-12-32)45(51)40-26-42(47(3)31(40)2)41-25-36(46)17-22-39(41)44(50)48-24-23-33-13-8-9-14-35(33)27-48/h5-22,25-26H,23-24,27-29H2,1-4H3
InChIKeyNSEMRVBWRBFORR-UHFFFAOYSA-N
MW707.85 g/mol
LogP9.08
Rot. Bonds10

About 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide

5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide (PubChem CID 168969603) has the molecular formula C45H42FN3O4 and a molecular weight of 707.85 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
PubChem CID168969603
Molecular FormulaC45H42FN3O4
Molecular Weight707.85 g/mol
Exact Mass707.32
IUPAC Name5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3CCc4ccccc4C3)n(C)c2C)c2ccc(OCc3ccccc3)cc2)c1C
InChIInChI=1S/C45H42FN3O4/c1-30-34(15-10-16-43(30)52-4)28-49(37-18-20-38(21-19-37)53-29-32-11-6-5-7-12-32)45(51)40-26-42(47(3)31(40)2)41-25-36(46)17-22-39(41)44(50)48-24-23-33-13-8-9-14-35(33)27-48/h5-22,25-26H,23-24,27-29H2,1-4H3
InChIKeyNSEMRVBWRBFORR-UHFFFAOYSA-N
XLogP9.08
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide (CID 168969603) is 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3cc(F)ccc3C(=O)N3CCc4ccccc4C3)n(C)c2C)c2ccc(OCc3ccccc3)cc2)c1C.
What is the InChIKey of 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The InChIKey is NSEMRVBWRBFORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42FN3O4/c1-30-34(15-10-16-43(30)52-4)28-49(37-18-20-38(21-19-37)53-29-32-11-6-5-7-12-32)45(51)40-26-42(47(3)31(40)2)41-25-36(46)17-22-39(41)44(50)48-24-23-33-13-8-9-14-35(33)27-48/h5-22,25-26H,23-24,27-29H2,1-4H3.
What are the key properties of 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide has a molecular weight of 707.85 g/mol, XLogP of 9.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-fluorophenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 168969603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).