5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide

C50H50F2N4O5 — CID 168969477

IUPAC5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(F)c(F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(OCc3ccccc3)cc2)c1C
InChIInChI=1S/C50H50F2N4O5/c1-33-37(15-10-16-48(33)59-4)29-55(39-17-19-41(20-18-39)61-32-35-11-6-5-7-12-35)49(57)42-28-47(53(3)34(42)2)43-26-45(51)46(52)27-44(43)50(58)56-30-38-14-9-8-13-36(38)25-40(56)31-54-21-23-60-24-22-54/h5-20,26-28,40H,21-25,29-32H2,1-4H3/t40-/m0/s1
InChIKeyQXNINSCQJSDRKD-FAIXQHPJSA-N
MW824.97 g/mol
LogP8.92
Rot. Bonds12

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

5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide (PubChem CID 168969477) has the molecular formula C50H50F2N4O5 and a molecular weight of 824.97 g/mol. Its IUPAC name is 5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
PubChem CID168969477
Molecular FormulaC50H50F2N4O5
Molecular Weight824.97 g/mol
Exact Mass824.37
IUPAC Name5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3cc(F)c(F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(OCc3ccccc3)cc2)c1C
InChIInChI=1S/C50H50F2N4O5/c1-33-37(15-10-16-48(33)59-4)29-55(39-17-19-41(20-18-39)61-32-35-11-6-5-7-12-35)49(57)42-28-47(53(3)34(42)2)43-26-45(51)46(52)27-44(43)50(58)56-30-38-14-9-8-13-36(38)25-40(56)31-54-21-23-60-24-22-54/h5-20,26-28,40H,21-25,29-32H2,1-4H3/t40-/m0/s1
InChIKeyQXNINSCQJSDRKD-FAIXQHPJSA-N
XLogP8.92
TPSA76.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.97
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)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

Related Compounds

CID 112500227
CID 112500227
CID 112500228
CID 112500228
CID 112500230
CID 112500230
CID 112500231
CID 112500231
CID 112500236
CID 112500236
CID 112500249
CID 112500249
CID 112500261
CID 112500261
CID 112500268
CID 112500268
CID 112500311
CID 112500311
CID 112500320
CID 112500320
CID 112500331
CID 112500331
CID 112500338
CID 112500338

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide (CID 168969477) is 5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3cc(F)c(F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(OCc3ccccc3)cc2)c1C.
What is the InChIKey of 5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
The InChIKey is QXNINSCQJSDRKD-FAIXQHPJSA-N. The full InChI is InChI=1S/C50H50F2N4O5/c1-33-37(15-10-16-48(33)59-4)29-55(39-17-19-41(20-18-39)61-32-35-11-6-5-7-12-35)49(57)42-28-47(53(3)34(42)2)43-26-45(51)46(52)27-44(43)50(58)56-30-38-14-9-8-13-36(38)25-40(56)31-54-21-23-60-24-22-54/h5-20,26-28,40H,21-25,29-32H2,1-4H3/t40-/m0/s1.
What are the key properties of 5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide?
5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide has a molecular weight of 824.97 g/mol, XLogP of 8.92, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-difluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1,2-dimethyl-N-(4-phenylmethoxyphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 168969477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).