(3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one

C27H35N3O — CID 46204634

IUPAC(3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
SMILESCCc1cncc(C2=CC[C@H]3[C@@H]4CC=C5N(C6CC6)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C27H35N3O/c1-4-17-15-28-16-23(29-17)22-9-8-20-19-7-10-24-27(3,21(19)11-13-26(20,22)2)14-12-25(31)30(24)18-5-6-18/h9-10,15-16,18-21H,4-8,11-14H2,1-3H3/t19-,20-,21-,26-,27+/m0/s1
InChIKeyAVDYDIGANKGBEJ-WMXSHIHKSA-N
MW417.60 g/mol
LogP5.55
Rot. Bonds3

About (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-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)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one (PubChem CID 46204634) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-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)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
PubChem CID46204634
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
SMILESCCc1cncc(C2=CC[C@H]3[C@@H]4CC=C5N(C6CC6)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C27H35N3O/c1-4-17-15-28-16-23(29-17)22-9-8-20-19-7-10-24-27(3,21(19)11-13-26(20,22)2)14-12-25(31)30(24)18-5-6-18/h9-10,15-16,18-21H,4-8,11-14H2,1-3H3/t19-,20-,21-,26-,27+/m0/s1
InChIKeyAVDYDIGANKGBEJ-WMXSHIHKSA-N
XLogP5.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-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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Related Compounds

(3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46202699
(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
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-4-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68794181
(1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53312170
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46205920
(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
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(3aS,3bS,9aR,9bS,11aS)-1-(2-aminopyrimidin-5-yl)-6,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68793245
(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46205598
(3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one
CID 134132595
(3aS,3bS,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68790047
1,3a,5a-trimethyl-6-(5-methyl-3-pyridinyl)-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one
CID 77405470

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-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)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one (CID 46204634) is (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-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)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-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)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one is CCc1cncc(C2=CC[C@H]3[C@@H]4CC=C5N(C6CC6)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)n1.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one?
The InChIKey is AVDYDIGANKGBEJ-WMXSHIHKSA-N. The full InChI is InChI=1S/C27H35N3O/c1-4-17-15-28-16-23(29-17)22-9-8-20-19-7-10-24-27(3,21(19)11-13-26(20,22)2)14-12-25(31)30(24)18-5-6-18/h9-10,15-16,18-21H,4-8,11-14H2,1-3H3/t19-,20-,21-,26-,27+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-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)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-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 417.60 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-1-(6-ethylpyrazin-2-yl)-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 46204634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).