1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione

C22H34N2O3 — CID 66794873

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione
SMILESO=C1CCC2CCN(C(=O)CCCC(=O)N3CCCC4CCCCC43)C2C1
InChIInChI=1S/C22H34N2O3/c25-18-11-10-17-12-14-24(20(17)15-18)22(27)9-3-8-21(26)23-13-4-6-16-5-1-2-7-19(16)23/h16-17,19-20H,1-15H2
InChIKeyRKHZBVHJBWFBOU-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.31
Rot. Bonds4

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione (PubChem CID 66794873) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione
PubChem CID66794873
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione
SMILESO=C1CCC2CCN(C(=O)CCCC(=O)N3CCCC4CCCCC43)C2C1
InChIInChI=1S/C22H34N2O3/c25-18-11-10-17-12-14-24(20(17)15-18)22(27)9-3-8-21(26)23-13-4-6-16-5-1-2-7-19(16)23/h16-17,19-20H,1-15H2
InChIKeyRKHZBVHJBWFBOU-UHFFFAOYSA-N
XLogP3.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione with MolForge

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Related Compounds

5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobutan-1-one
CID 81433954
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
CID 82753304
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-aminopentan-1-one
CID 82746635
(3aS,7aR)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 66795170
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4,4-difluorocyclohexyl)pentane-1,5-dione
CID 158922068
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione (CID 66794873) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione is O=C1CCC2CCN(C(=O)CCCC(=O)N3CCCC4CCCCC43)C2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione?
The InChIKey is RKHZBVHJBWFBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c25-18-11-10-17-12-14-24(20(17)15-18)22(27)9-3-8-21(26)23-13-4-6-16-5-1-2-7-19(16)23/h16-17,19-20H,1-15H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione has a molecular weight of 374.53 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).