(3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C26H35ClN2O — CID 90986525

IUPAC(3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1=C2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4ccnc(C)c4Cl)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C26H35ClN2O/c1-15-14-18-20-7-6-19(17-10-13-28-16(2)23(17)27)25(20,3)11-8-21(18)26(4)12-9-22(30)29(5)24(15)26/h10,13,18-21H,6-9,11-12,14H2,1-5H3/t18-,19?,20-,21+,25+,26+/m0/s1
InChIKeyHFFXRZPAWQEOJH-UKRNVVATSA-N
MW427.03 g/mol
LogP6.51
Rot. Bonds1

About (3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 90986525) has the molecular formula C26H35ClN2O and a molecular weight of 427.03 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID90986525
Molecular FormulaC26H35ClN2O
Molecular Weight427.03 g/mol
Exact Mass426.24
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1=C2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4ccnc(C)c4Cl)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C26H35ClN2O/c1-15-14-18-20-7-6-19(17-10-13-28-16(2)23(17)27)25(20,3)11-8-21(18)26(4)12-9-22(30)29(5)24(15)26/h10,13,18-21H,6-9,11-12,14H2,1-5H3/t18-,19?,20-,21+,25+,26+/m0/s1
InChIKeyHFFXRZPAWQEOJH-UKRNVVATSA-N
XLogP6.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.03
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-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,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 90986525) is (3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CC1=C2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(c4ccnc(C)c4Cl)CC[C@H]3[C@@H]2C1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is HFFXRZPAWQEOJH-UKRNVVATSA-N. The full InChI is InChI=1S/C26H35ClN2O/c1-15-14-18-20-7-6-19(17-10-13-28-16(2)23(17)27)25(20,3)11-8-21(18)26(4)12-9-22(30)29(5)24(15)26/h10,13,18-21H,6-9,11-12,14H2,1-5H3/t18-,19?,20-,21+,25+,26+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 427.03 g/mol, XLogP of 6.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 90986525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).