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

C30H33N3O3 — CID 130467189

IUPACN-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2c(-c3cccc(OC)c3)ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C1
InChIInChI=1S/C30H33N3O3/c1-3-31-30(35)33-15-14-25-24(21-10-7-11-23(16-21)36-2)13-12-22(28(25)19-33)18-32-29(34)27-17-26(27)20-8-5-4-6-9-20/h4-13,16,26-27H,3,14-15,17-19H2,1-2H3,(H,31,35)(H,32,34)/t26-,27+/m0/s1
InChIKeyZAVDSCKEJJCFNY-RRPNLBNLSA-N
MW483.61 g/mol
LogP4.87
Rot. Bonds7

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

N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 130467189) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID130467189
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC NameN-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2c(-c3cccc(OC)c3)ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C1
InChIInChI=1S/C30H33N3O3/c1-3-31-30(35)33-15-14-25-24(21-10-7-11-23(16-21)36-2)13-12-22(28(25)19-33)18-32-29(34)27-17-26(27)20-8-5-4-6-9-20/h4-13,16,26-27H,3,14-15,17-19H2,1-2H3,(H,31,35)(H,32,34)/t26-,27+/m0/s1
InChIKeyZAVDSCKEJJCFNY-RRPNLBNLSA-N
XLogP4.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 130467189) is N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCNC(=O)N1CCc2c(-c3cccc(OC)c3)ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C1.
What is the InChIKey of N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ZAVDSCKEJJCFNY-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-3-31-30(35)33-15-14-25-24(21-10-7-11-23(16-21)36-2)13-12-22(28(25)19-33)18-32-29(34)27-17-26(27)20-8-5-4-6-9-20/h4-13,16,26-27H,3,14-15,17-19H2,1-2H3,(H,31,35)(H,32,34)/t26-,27+/m0/s1.
What are the key properties of N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 483.61 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(3-methoxyphenyl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 130467189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).