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

C26H33ClN2O — CID 46206594

IUPAC(3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
SMILESCCCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(Cl)c3)=CC[C@@H]12
InChIInChI=1S/C26H33ClN2O/c1-4-13-29-23-8-5-19-21-7-6-20(17-14-18(27)16-28-15-17)25(21,2)11-9-22(19)26(23,3)12-10-24(29)30/h6,8,14-16,19,21-22H,4-5,7,9-13H2,1-3H3/t19-,21-,22-,25+,26+/m0/s1
InChIKeyAHDRFGBBVJKFPU-WFPMDWFVSA-N
MW425.02 g/mol
LogP6.50
Rot. Bonds3

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

(3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one (PubChem CID 46206594) has the molecular formula C26H33ClN2O and a molecular weight of 425.02 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-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-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
PubChem CID46206594
Molecular FormulaC26H33ClN2O
Molecular Weight425.02 g/mol
Exact Mass424.23
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
SMILESCCCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(Cl)c3)=CC[C@@H]12
InChIInChI=1S/C26H33ClN2O/c1-4-13-29-23-8-5-19-21-7-6-20(17-14-18(27)16-28-15-17)25(21,2)11-9-22(19)26(23,3)12-10-24(29)30/h6,8,14-16,19,21-22H,4-5,7,9-13H2,1-3H3/t19-,21-,22-,25+,26+/m0/s1
InChIKeyAHDRFGBBVJKFPU-WFPMDWFVSA-N
XLogP6.50
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.02
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-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-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-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-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one (CID 46206594) is (3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-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-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-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-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one is CCCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(Cl)c3)=CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one?
The InChIKey is AHDRFGBBVJKFPU-WFPMDWFVSA-N. The full InChI is InChI=1S/C26H33ClN2O/c1-4-13-29-23-8-5-19-21-7-6-20(17-14-18(27)16-28-15-17)25(21,2)11-9-22(19)26(23,3)12-10-24(29)30/h6,8,14-16,19,21-22H,4-5,7,9-13H2,1-3H3/t19-,21-,22-,25+,26+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one has a molecular weight of 425.02 g/mol, XLogP of 6.50, 3 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-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 46206594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).