5-[4-(difluoromethoxy)-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

C51H52F2N4O6 — CID 168969578

IUPAC5-[4-(difluoromethoxy)-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(-c3ccc(OC(F)F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(OCc3ccccc3)cc2)c1C
InChIInChI=1S/C51H52F2N4O6/c1-34-38(15-10-16-48(34)60-4)30-56(40-17-19-42(20-18-40)62-33-36-11-6-5-7-12-36)49(58)45-29-47(54(3)35(45)2)44-22-21-43(63-51(52)53)28-46(44)50(59)57-31-39-14-9-8-13-37(39)27-41(57)32-55-23-25-61-26-24-55/h5-22,28-29,41,51H,23-27,30-33H2,1-4H3/t41-/m0/s1
InChIKeyGFYGIDZPNNVVQZ-RWYGWLOXSA-N
MW854.99 g/mol
LogP9.24
Rot. Bonds14

About 5-[4-(difluoromethoxy)-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-(difluoromethoxy)-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 168969578) has the molecular formula C51H52F2N4O6 and a molecular weight of 854.99 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-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-(difluoromethoxy)-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 CID168969578
Molecular FormulaC51H52F2N4O6
Molecular Weight854.99 g/mol
Exact Mass854.39
IUPAC Name5-[4-(difluoromethoxy)-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(-c3ccc(OC(F)F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(OCc3ccccc3)cc2)c1C
InChIInChI=1S/C51H52F2N4O6/c1-34-38(15-10-16-48(34)60-4)30-56(40-17-19-42(20-18-40)62-33-36-11-6-5-7-12-36)49(58)45-29-47(54(3)35(45)2)44-22-21-43(63-51(52)53)28-46(44)50(59)57-31-39-14-9-8-13-37(39)27-41(57)32-55-23-25-61-26-24-55/h5-22,28-29,41,51H,23-27,30-33H2,1-4H3/t41-/m0/s1
InChIKeyGFYGIDZPNNVVQZ-RWYGWLOXSA-N
XLogP9.24
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.99
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-(difluoromethoxy)-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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-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-(difluoromethoxy)-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 168969578) is 5-[4-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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(-c3ccc(OC(F)F)cc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n(C)c2C)c2ccc(OCc3ccccc3)cc2)c1C.
What is the InChIKey of 5-[4-(difluoromethoxy)-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 GFYGIDZPNNVVQZ-RWYGWLOXSA-N. The full InChI is InChI=1S/C51H52F2N4O6/c1-34-38(15-10-16-48(34)60-4)30-56(40-17-19-42(20-18-40)62-33-36-11-6-5-7-12-36)49(58)45-29-47(54(3)35(45)2)44-22-21-43(63-51(52)53)28-46(44)50(59)57-31-39-14-9-8-13-37(39)27-41(57)32-55-23-25-61-26-24-55/h5-22,28-29,41,51H,23-27,30-33H2,1-4H3/t41-/m0/s1.
What are the key properties of 5-[4-(difluoromethoxy)-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-(difluoromethoxy)-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 854.99 g/mol, XLogP of 9.24, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-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 168969578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).