(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

C23H30N4O — CID 68793245

IUPAC(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
SMILESCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnc(N)nc3)=CC[C@@H]12
InChIInChI=1S/C23H30N4O/c1-22-10-8-18-15(4-7-19-23(18,2)11-9-20(28)27(19)3)17(22)6-5-16(22)14-12-25-21(24)26-13-14/h5,7,12-13,15,17-18H,4,6,8-11H2,1-3H3,(H2,24,25,26)/t15-,17-,18-,22+,23+/m0/s1
InChIKeyXPPLEXJSEJDQBJ-KISWYBERSA-N
MW378.52 g/mol
LogP4.04
Rot. Bonds1

About (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

(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 (PubChem CID 68793245) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68793245
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(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
SMILESCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnc(N)nc3)=CC[C@@H]12
InChIInChI=1S/C23H30N4O/c1-22-10-8-18-15(4-7-19-23(18,2)11-9-20(28)27(19)3)17(22)6-5-16(22)14-12-25-21(24)26-13-14/h5,7,12-13,15,17-18H,4,6,8-11H2,1-3H3,(H2,24,25,26)/t15-,17-,18-,22+,23+/m0/s1
InChIKeyXPPLEXJSEJDQBJ-KISWYBERSA-N
XLogP4.04
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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)-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
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
(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
(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,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
(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
(1S,9aS,11aS)-6,9a,11a-trimethyl-1-(2-methyloxiran-2-yl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 16627237
(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
6,9a,11a-trimethyl-3,3a,3b,4,8,9,9b,11-octahydro-2H-indeno[5,4-f]quinoline-1,7,10-trione
CID 129193798
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnc(N)nc3)=CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is XPPLEXJSEJDQBJ-KISWYBERSA-N. The full InChI is InChI=1S/C23H30N4O/c1-22-10-8-18-15(4-7-19-23(18,2)11-9-20(28)27(19)3)17(22)6-5-16(22)14-12-25-21(24)26-13-14/h5,7,12-13,15,17-18H,4,6,8-11H2,1-3H3,(H2,24,25,26)/t15-,17-,18-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.52 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68793245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).