trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

C29H30N2O3 — CID 127035951

IUPACtrans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(C)=O)C3)c1
InChIInChI=1S/C29H30N2O3/c1-19(32)31-14-13-25-24(21-9-6-10-23(15-21)34-2)12-11-22(28(25)18-31)17-30-29(33)27-16-26(27)20-7-4-3-5-8-20/h3-12,15,26-27H,13-14,16-18H2,1-2H3,(H,30,33)/t26-,27+/m0/s1
InChIKeySQCBOYKIJQUGCD-RRPNLBNLSA-N
MW454.57 g/mol
LogP4.69
Rot. Bonds6

About trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 127035951) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID127035951
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Nametrans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(C)=O)C3)c1
InChIInChI=1S/C29H30N2O3/c1-19(32)31-14-13-25-24(21-9-6-10-23(15-21)34-2)12-11-22(28(25)18-31)17-30-29(33)27-16-26(27)20-7-4-3-5-8-20/h3-12,15,26-27H,13-14,16-18H2,1-2H3,(H,30,33)/t26-,27+/m0/s1
InChIKeySQCBOYKIJQUGCD-RRPNLBNLSA-N
XLogP4.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (CID 127035951) is trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(C(C)=O)C3)c1.
What is the InChIKey of trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is SQCBOYKIJQUGCD-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-19(32)31-14-13-25-24(21-9-6-10-23(15-21)34-2)12-11-22(28(25)18-31)17-30-29(33)27-16-26(27)20-7-4-3-5-8-20/h3-12,15,26-27H,13-14,16-18H2,1-2H3,(H,30,33)/t26-,27+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[[2-acetyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 127035951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).