(3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide

C22H29ClN2O2 — CID 134141708

IUPAC(3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide
SMILESCC[C@H]1C(=O)C[C@@H]2CCN(C(=O)NCc3ccc(Cl)cc3)[C@@H]3CCC[C@H]1[C@@H]23
InChIInChI=1S/C22H29ClN2O2/c1-2-17-18-4-3-5-19-21(18)15(12-20(17)26)10-11-25(19)22(27)24-13-14-6-8-16(23)9-7-14/h6-9,15,17-19,21H,2-5,10-13H2,1H3,(H,24,27)/t15-,17+,18+,19+,21+/m0/s1
InChIKeyWZTILDMVCBJWAY-PPVISPMTSA-N
MW388.94 g/mol
LogP4.66
Rot. Bonds3

About (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide

(3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide (PubChem CID 134141708) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide
PubChem CID134141708
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name(3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide
SMILESCC[C@H]1C(=O)C[C@@H]2CCN(C(=O)NCc3ccc(Cl)cc3)[C@@H]3CCC[C@H]1[C@@H]23
InChIInChI=1S/C22H29ClN2O2/c1-2-17-18-4-3-5-19-21(18)15(12-20(17)26)10-11-25(19)22(27)24-13-14-6-8-16(23)9-7-14/h6-9,15,17-19,21H,2-5,10-13H2,1H3,(H,24,27)/t15-,17+,18+,19+,21+/m0/s1
InChIKeyWZTILDMVCBJWAY-PPVISPMTSA-N
XLogP4.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide with MolForge

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Related Compounds

4-(4-chlorophenyl)-1-ethyl-4,6,7,8-tetrahydroquinazoline-2,5(1H,3H)-dione
CID 4537231
1-(4-chlorophenyl)-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-2-carboxamide
CID 10042183
1-(4-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 21389604
1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine
CID 21389660
1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine
CID 21389674
1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-propan-2-ylpropan-2-amine
CID 21389741
(3aS,3bS,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)-2-methylpropyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
CID 22881159
1-(4-chlorophenyl)-4-[3-(dimethylamino)propyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 53771223
1-(4-chlorophenyl)-4-[3-(dimethylamino)-2-methylpropyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 54088194
1-(4-chlorophenyl)-4-[2-(diethylamino)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 54254486
1-(4-chlorophenyl)-4-[2-[di(propan-2-yl)amino]ethyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 54406482
(4aR,10bR)-8-chloro-4-[(1S)-1-phenylethyl]-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
CID 56998344

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide?
The IUPAC name of (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide (CID 134141708) is (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide?
The canonical SMILES for (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide is CC[C@H]1C(=O)C[C@@H]2CCN(C(=O)NCc3ccc(Cl)cc3)[C@@H]3CCC[C@H]1[C@@H]23.
What is the InChIKey of (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide?
The InChIKey is WZTILDMVCBJWAY-PPVISPMTSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-2-17-18-4-3-5-19-21(18)15(12-20(17)26)10-11-25(19)22(27)24-13-14-6-8-16(23)9-7-14/h6-9,15,17-19,21H,2-5,10-13H2,1H3,(H,24,27)/t15-,17+,18+,19+,21+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide?
(3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide has a molecular weight of 388.94 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,9bR)-N-[(4-chlorophenyl)methyl]-6-ethyl-5-oxo-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinoline-1-carboxamide is sourced from PubChem (CID 134141708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).