(1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C19H27N3O2 — CID 95302040

IUPAC(1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)[C@@H]1c2ccccc2CCN1CC(=O)NCC1CCCCC1
InChIInChI=1S/C19H27N3O2/c20-19(24)18-16-9-5-4-8-15(16)10-11-22(18)13-17(23)21-12-14-6-2-1-3-7-14/h4-5,8-9,14,18H,1-3,6-7,10-13H2,(H2,20,24)(H,21,23)/t18-/m0/s1
InChIKeyFGLGZDAKRBPFCV-SFHVURJKSA-N
MW329.44 g/mol
LogP1.77
Rot. Bonds5

About (1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 95302040) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID95302040
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)[C@@H]1c2ccccc2CCN1CC(=O)NCC1CCCCC1
InChIInChI=1S/C19H27N3O2/c20-19(24)18-16-9-5-4-8-15(16)10-11-22(18)13-17(23)21-12-14-6-2-1-3-7-14/h4-5,8-9,14,18H,1-3,6-7,10-13H2,(H2,20,24)(H,21,23)/t18-/m0/s1
InChIKeyFGLGZDAKRBPFCV-SFHVURJKSA-N
XLogP1.77
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 95302040) is (1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is NC(=O)[C@@H]1c2ccccc2CCN1CC(=O)NCC1CCCCC1.
What is the InChIKey of (1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is FGLGZDAKRBPFCV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27N3O2/c20-19(24)18-16-9-5-4-8-15(16)10-11-22(18)13-17(23)21-12-14-6-2-1-3-7-14/h4-5,8-9,14,18H,1-3,6-7,10-13H2,(H2,20,24)(H,21,23)/t18-/m0/s1.
What are the key properties of (1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 95302040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).