[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone

C16H16ClNO — CID 102230471

IUPAC[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)[C@H]1Nc2ccc(Cl)cc2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C16H16ClNO/c17-10-6-7-14-13(8-10)11-2-1-3-12(11)15(18-14)16(19)9-4-5-9/h1-2,6-9,11-12,15,18H,3-5H2/t11-,12+,15-/m0/s1
InChIKeyHKSKUKJGQPFTQZ-ZOWXZIJZSA-N
MW273.76 g/mol
LogP3.77
Rot. Bonds2

About [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone

[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone (PubChem CID 102230471) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone
PubChem CID102230471
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)[C@H]1Nc2ccc(Cl)cc2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C16H16ClNO/c17-10-6-7-14-13(8-10)11-2-1-3-12(11)15(18-14)16(19)9-4-5-9/h1-2,6-9,11-12,15,18H,3-5H2/t11-,12+,15-/m0/s1
InChIKeyHKSKUKJGQPFTQZ-ZOWXZIJZSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone with MolForge

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Related Compounds

4-[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11885436
(3aR,4R,9bR)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6919311
(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 668739
2-(8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17240577
(3aR,4S,9bR)-8-[(2,4-dichlorobenzoyl)amino]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 6996575
(3aR,4R,9bS)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7433756
8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646096
(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
CID 7108079
(3aS,4S,9bS)-4-(4-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11898166
(3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11863661
(3aS,4S,9bR)-8-chloro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6541815
(3aR,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7256263

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone?
The IUPAC name of [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone (CID 102230471) is [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone?
The canonical SMILES for [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone is O=C(C1CC1)[C@H]1Nc2ccc(Cl)cc2[C@H]2C=CC[C@@H]12.
What is the InChIKey of [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone?
The InChIKey is HKSKUKJGQPFTQZ-ZOWXZIJZSA-N. The full InChI is InChI=1S/C16H16ClNO/c17-10-6-7-14-13(8-10)11-2-1-3-12(11)15(18-14)16(19)9-4-5-9/h1-2,6-9,11-12,15,18H,3-5H2/t11-,12+,15-/m0/s1.
What are the key properties of [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone?
[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone has a molecular weight of 273.76 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 102230471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).