[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone

C21H21N3O — CID 141297422

IUPAC[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)N=CCN2)N1CCC[C@@H]2c3ccccc3C[C@@H]21
InChIInChI=1S/C21H21N3O/c25-21(15-7-8-18-19(12-15)23-10-9-22-18)24-11-3-6-17-16-5-2-1-4-14(16)13-20(17)24/h1-2,4-5,7-8,10,12,17,20,22H,3,6,9,11,13H2/t17-,20+/m1/s1
InChIKeyVLMCKEHOUYPAGS-XLIONFOSSA-N
MW331.42 g/mol
LogP3.76
Rot. Bonds1

About [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone

[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone (PubChem CID 141297422) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone.

Molecular Properties

Compound Name[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone
PubChem CID141297422
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)N=CCN2)N1CCC[C@@H]2c3ccccc3C[C@@H]21
InChIInChI=1S/C21H21N3O/c25-21(15-7-8-18-19(12-15)23-10-9-22-18)24-11-3-6-17-16-5-2-1-4-14(16)13-20(17)24/h1-2,4-5,7-8,10,12,17,20,22H,3,6,9,11,13H2/t17-,20+/m1/s1
InChIKeyVLMCKEHOUYPAGS-XLIONFOSSA-N
XLogP3.76
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone with MolForge

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Related Compounds

[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone
CID 67969132
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone
CID 67224579
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 67223770
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-3H-benzimidazol-5-yl)methanone
CID 67969150
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 67223557
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone
CID 67224118
[(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
CID 58294515
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone
CID 67223182
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone
CID 76744261
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 67969110
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602
[(4aR,9aS)-6-(1-methylpyrazol-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
CID 58294495

Frequently Asked Questions

What is the IUPAC name of [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone?
The IUPAC name of [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone (CID 141297422) is [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone.
What is the SMILES notation for [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone?
The canonical SMILES for [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone is O=C(c1ccc2c(c1)N=CCN2)N1CCC[C@@H]2c3ccccc3C[C@@H]21.
What is the InChIKey of [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone?
The InChIKey is VLMCKEHOUYPAGS-XLIONFOSSA-N. The full InChI is InChI=1S/C21H21N3O/c25-21(15-7-8-18-19(12-15)23-10-9-22-18)24-11-3-6-17-16-5-2-1-4-14(16)13-20(17)24/h1-2,4-5,7-8,10,12,17,20,22H,3,6,9,11,13H2/t17-,20+/m1/s1.
What are the key properties of [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone?
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone is sourced from PubChem (CID 141297422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).