(3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C25H34N2O2 — CID 20638042

IUPAC(3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCc1ccnc(OC2=C[C@@]3(C)[C@@H](C[C@H](C)[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)NC2=O)c1
InChIInChI=1S/C25H34N2O2/c1-15-8-11-26-21(12-15)29-19-14-25(4)18-7-10-24(3)9-5-6-17(24)22(18)16(2)13-20(25)27-23(19)28/h8,11-12,14,16-18,20,22H,5-7,9-10,13H2,1-4H3,(H,27,28)/t16-,17-,18-,20+,22-,24-,25+/m0/s1
InChIKeyNSYBQFXCBNQSOB-QHXYKSFFSA-N
MW394.56 g/mol
LogP5.03
Rot. Bonds2

About (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 20638042) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID20638042
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCc1ccnc(OC2=C[C@@]3(C)[C@@H](C[C@H](C)[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)NC2=O)c1
InChIInChI=1S/C25H34N2O2/c1-15-8-11-26-21(12-15)29-19-14-25(4)18-7-10-24(3)9-5-6-17(24)22(18)16(2)13-20(25)27-23(19)28/h8,11-12,14,16-18,20,22H,5-7,9-10,13H2,1-4H3,(H,27,28)/t16-,17-,18-,20+,22-,24-,25+/m0/s1
InChIKeyNSYBQFXCBNQSOB-QHXYKSFFSA-N
XLogP5.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 20638042) is (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is Cc1ccnc(OC2=C[C@@]3(C)[C@@H](C[C@H](C)[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)NC2=O)c1.
What is the InChIKey of (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is NSYBQFXCBNQSOB-QHXYKSFFSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-15-8-11-26-21(12-15)29-19-14-25(4)18-7-10-24(3)9-5-6-17(24)22(18)16(2)13-20(25)27-23(19)28/h8,11-12,14,16-18,20,22H,5-7,9-10,13H2,1-4H3,(H,27,28)/t16-,17-,18-,20+,22-,24-,25+/m0/s1.
What are the key properties of (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 394.56 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,4S,5aR,9aS,9bS,11aS)-4,9a,11a-trimethyl-8-[(4-methyl-2-pyridinyl)oxy]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 20638042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).