(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one

C26H31ClN2O — CID 46202698

IUPAC(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
SMILESC[C@]12CCC(=O)N(C3CC3)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3Cl)=CC[C@@H]12
InChIInChI=1S/C26H31ClN2O/c1-25-12-9-21-17(19(25)6-7-20(25)18-15-28-14-11-22(18)27)5-8-23-26(21,2)13-10-24(30)29(23)16-3-4-16/h7-8,11,14-17,19,21H,3-6,9-10,12-13H2,1-2H3/t17-,19-,21-,25-,26+/m0/s1
InChIKeyQXNDGIDLXSHKCZ-MNPDBNQHSA-N
MW423.00 g/mol
LogP6.25
Rot. Bonds2

About (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one (PubChem CID 46202698) has the molecular formula C26H31ClN2O and a molecular weight of 423.00 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
PubChem CID46202698
Molecular FormulaC26H31ClN2O
Molecular Weight423.00 g/mol
Exact Mass422.21
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
SMILESC[C@]12CCC(=O)N(C3CC3)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3Cl)=CC[C@@H]12
InChIInChI=1S/C26H31ClN2O/c1-25-12-9-21-17(19(25)6-7-20(25)18-15-28-14-11-22(18)27)5-8-23-26(21,2)13-10-24(30)29(23)16-3-4-16/h7-8,11,14-17,19,21H,3-6,9-10,12-13H2,1-2H3/t17-,19-,21-,25-,26+/m0/s1
InChIKeyQXNDGIDLXSHKCZ-MNPDBNQHSA-N
XLogP6.25
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one (CID 46202698) is (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one is C[C@]12CCC(=O)N(C3CC3)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccc3Cl)=CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one?
The InChIKey is QXNDGIDLXSHKCZ-MNPDBNQHSA-N. The full InChI is InChI=1S/C26H31ClN2O/c1-25-12-9-21-17(19(25)6-7-20(25)18-15-28-14-11-22(18)27)5-8-23-26(21,2)13-10-24(30)29(23)16-3-4-16/h7-8,11,14-17,19,21H,3-6,9-10,12-13H2,1-2H3/t17-,19-,21-,25-,26+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one has a molecular weight of 423.00 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 46202698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).