[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone

C19H18ClNO — CID 92525481

IUPAC[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1Nc2ccc(Cl)cc2[C@H]2CCC[C@H]12
InChIInChI=1S/C19H18ClNO/c20-13-9-10-17-16(11-13)14-7-4-8-15(14)18(21-17)19(22)12-5-2-1-3-6-12/h1-3,5-6,9-11,14-15,18,21H,4,7-8H2/t14-,15-,18-/m0/s1
InChIKeyPOUGHTRFAOSGNI-MPGHIAIKSA-N
MW311.81 g/mol
LogP4.90
Rot. Bonds2

About [(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone

[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone (PubChem CID 92525481) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is [(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone
PubChem CID92525481
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1Nc2ccc(Cl)cc2[C@H]2CCC[C@H]12
InChIInChI=1S/C19H18ClNO/c20-13-9-10-17-16(11-13)14-7-4-8-15(14)18(21-17)19(22)12-5-2-1-3-6-12/h1-3,5-6,9-11,14-15,18,21H,4,7-8H2/t14-,15-,18-/m0/s1
InChIKeyPOUGHTRFAOSGNI-MPGHIAIKSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone?
The IUPAC name of [(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone (CID 92525481) is [(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone.
What is the SMILES notation for [(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone?
The canonical SMILES for [(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1Nc2ccc(Cl)cc2[C@H]2CCC[C@H]12.
What is the InChIKey of [(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone?
The InChIKey is POUGHTRFAOSGNI-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H18ClNO/c20-13-9-10-17-16(11-13)14-7-4-8-15(14)18(21-17)19(22)12-5-2-1-3-6-12/h1-3,5-6,9-11,14-15,18,21H,4,7-8H2/t14-,15-,18-/m0/s1.
What are the key properties of [(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone?
[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone has a molecular weight of 311.81 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone is sourced from PubChem (CID 92525481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).