5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C31H35N3O3 — CID 130449113

IUPAC5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCNC(=O)N1CCc2c(-c3cccc(OC)c3)ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C1
InChIInChI=1S/C31H35N3O3/c1-3-15-32-31(36)34-16-14-26-25(22-10-7-11-24(17-22)37-2)13-12-23(29(26)20-34)19-33-30(35)28-18-27(28)21-8-5-4-6-9-21/h4-13,17,27-28H,3,14-16,18-20H2,1-2H3,(H,32,36)(H,33,35)/t27-,28+/m1/s1
InChIKeyPSXAZOJJWDKWTQ-IZLXSDGUSA-N
MW497.64 g/mol
LogP5.26
Rot. Bonds8

About 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 130449113) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID130449113
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCNC(=O)N1CCc2c(-c3cccc(OC)c3)ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C1
InChIInChI=1S/C31H35N3O3/c1-3-15-32-31(36)34-16-14-26-25(22-10-7-11-24(17-22)37-2)13-12-23(29(26)20-34)19-33-30(35)28-18-27(28)21-8-5-4-6-9-21/h4-13,17,27-28H,3,14-16,18-20H2,1-2H3,(H,32,36)(H,33,35)/t27-,28+/m1/s1
InChIKeyPSXAZOJJWDKWTQ-IZLXSDGUSA-N
XLogP5.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 130449113) is 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCNC(=O)N1CCc2c(-c3cccc(OC)c3)ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C1.
What is the InChIKey of 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PSXAZOJJWDKWTQ-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-3-15-32-31(36)34-16-14-26-25(22-10-7-11-24(17-22)37-2)13-12-23(29(26)20-34)19-33-30(35)28-18-27(28)21-8-5-4-6-9-21/h4-13,17,27-28H,3,14-16,18-20H2,1-2H3,(H,32,36)(H,33,35)/t27-,28+/m1/s1.
What are the key properties of 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 130449113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).