ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate

C19H26N2O3 — CID 9225746

IUPACethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C19H26N2O3/c1-2-24-19(23)20-17-9-5-8-15(12-17)18(22)21-11-10-14-6-3-4-7-16(14)13-21/h5,8-9,12,14,16H,2-4,6-7,10-11,13H2,1H3,(H,20,23)/t14-,16+/m0/s1
InChIKeyWGQMPJZFQFYWAU-GOEBONIOSA-N
MW330.43 g/mol
LogP3.91
Rot. Bonds3

About ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate

ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate (PubChem CID 9225746) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
PubChem CID9225746
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nameethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C19H26N2O3/c1-2-24-19(23)20-17-9-5-8-15(12-17)18(22)21-11-10-14-6-3-4-7-16(14)13-21/h5,8-9,12,14,16H,2-4,6-7,10-11,13H2,1H3,(H,20,23)/t14-,16+/m0/s1
InChIKeyWGQMPJZFQFYWAU-GOEBONIOSA-N
XLogP3.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate with MolForge

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Related Compounds

[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
CID 9225541
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide
CID 8732814
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 124882776
ethyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-3-carboxylate
CID 47005233
methyl N-[3-(3-methoxypiperidine-1-carbonyl)phenyl]carbamate
CID 75369442
[3-[3-(ethoxymethyl)piperidine-1-carbonyl]phenyl]urea
CID 119130031
ethyl N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]carbamate
CID 26283493
N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]propanamide
CID 111561910
[3-(3-ethylpiperidine-1-carbonyl)phenyl]urea
CID 47184335
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 25355501
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone
CID 118781040

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate (CID 9225746) is ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate is CCOC(=O)Nc1cccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1.
What is the InChIKey of ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?
The InChIKey is WGQMPJZFQFYWAU-GOEBONIOSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-2-24-19(23)20-17-9-5-8-15(12-17)18(22)21-11-10-14-6-3-4-7-16(14)13-21/h5,8-9,12,14,16H,2-4,6-7,10-11,13H2,1H3,(H,20,23)/t14-,16+/m0/s1.
What are the key properties of ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?
ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate has a molecular weight of 330.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate is sourced from PubChem (CID 9225746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).