(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C18H26N2O2 — CID 51944761

IUPAC(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCCOc1ccccc1NC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H26N2O2/c1-2-22-17-10-6-5-9-16(17)19-18(21)20-12-11-14-7-3-4-8-15(14)13-20/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,19,21)/t14-,15+/m0/s1
InChIKeyXAIHMFOXGYPKCV-LSDHHAIUSA-N
MW302.42 g/mol
LogP4.13
Rot. Bonds3

About (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 51944761) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID51944761
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCCOc1ccccc1NC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H26N2O2/c1-2-22-17-10-6-5-9-16(17)19-18(21)20-12-11-14-7-3-4-8-15(14)13-20/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,19,21)/t14-,15+/m0/s1
InChIKeyXAIHMFOXGYPKCV-LSDHHAIUSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

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(3S)-3-cyano-N-(2-ethoxyphenyl)piperidine-1-carboxamide
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N-(2-ethoxyphenyl)-4-formylpiperazine-1-carboxamide
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CID 95284375
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 51944761) is (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is CCOc1ccccc1NC(=O)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XAIHMFOXGYPKCV-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-22-17-10-6-5-9-16(17)19-18(21)20-12-11-14-7-3-4-8-15(14)13-20/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,19,21)/t14-,15+/m0/s1.
What are the key properties of (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 51944761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).