1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide

C25H24N2O3 — CID 146153166

IUPAC1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESC[C@H](NC(=O)C1CNC(=O)c2ccccc21)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H24N2O3/c1-17(19-10-7-11-20(14-19)30-16-18-8-3-2-4-9-18)27-25(29)23-15-26-24(28)22-13-6-5-12-21(22)23/h2-14,17,23H,15-16H2,1H3,(H,26,28)(H,27,29)/t17-,23?/m0/s1
InChIKeyDDIGERLDGRUGJE-NVHKAFQKSA-N
MW400.48 g/mol
LogP3.97
Rot. Bonds6

About 1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide

1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide (PubChem CID 146153166) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide
PubChem CID146153166
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESC[C@H](NC(=O)C1CNC(=O)c2ccccc21)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H24N2O3/c1-17(19-10-7-11-20(14-19)30-16-18-8-3-2-4-9-18)27-25(29)23-15-26-24(28)22-13-6-5-12-21(22)23/h2-14,17,23H,15-16H2,1H3,(H,26,28)(H,27,29)/t17-,23?/m0/s1
InChIKeyDDIGERLDGRUGJE-NVHKAFQKSA-N
XLogP3.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-oxo-N-[(1R)-1-phenylethyl]-1-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 93331332
2-oxo-N-(1-phenylethyl)-1-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 46048961
N-(1-phenylethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566091
5-hydroxy-2,4-dioxo-N-[1-(3-phenylmethoxyphenyl)ethyl]-1H-pyrimidine-6-carboxamide
CID 118574871
1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011906
2-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549389
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
N-[1-(3-ethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 119301559
N-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119773817
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132003
4-[1-(3-ethoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673043

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The IUPAC name of 1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide (CID 146153166) is 1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for 1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The canonical SMILES for 1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide is C[C@H](NC(=O)C1CNC(=O)c2ccccc21)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The InChIKey is DDIGERLDGRUGJE-NVHKAFQKSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-17(19-10-7-11-20(14-19)30-16-18-8-3-2-4-9-18)27-25(29)23-15-26-24(28)22-13-6-5-12-21(22)23/h2-14,17,23H,15-16H2,1H3,(H,26,28)(H,27,29)/t17-,23?/m0/s1.
What are the key properties of 1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide?
1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[(1S)-1-(3-phenylmethoxyphenyl)ethyl]-3,4-dihydro-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 146153166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).