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

C20H21NO2 — CID 67223770

IUPAC[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H]3c4ccccc4C[C@H]32)ccc1O
InChIInChI=1S/C20H21NO2/c1-13-11-15(8-9-19(13)22)20(23)21-10-4-7-17-16-6-3-2-5-14(16)12-18(17)21/h2-3,5-6,8-9,11,17-18,22H,4,7,10,12H2,1H3/t17-,18+/m0/s1
InChIKeyJLJOKSYZTJSXSE-ZWKOTPCHSA-N
MW307.39 g/mol
LogP3.65
Rot. Bonds1

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

[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone (PubChem CID 67223770) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
PubChem CID67223770
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H]3c4ccccc4C[C@H]32)ccc1O
InChIInChI=1S/C20H21NO2/c1-13-11-15(8-9-19(13)22)20(23)21-10-4-7-17-16-6-3-2-5-14(16)12-18(17)21/h2-3,5-6,8-9,11,17-18,22H,4,7,10,12H2,1H3/t17-,18+/m0/s1
InChIKeyJLJOKSYZTJSXSE-ZWKOTPCHSA-N
XLogP3.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 58294448
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
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone
CID 67224579
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone
CID 76744261
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-3H-benzimidazol-5-yl)methanone
CID 67969150
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone
CID 67223182
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone
CID 141297422
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2-methyl-1H-inden-5-yl)methanone
CID 58294419
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683

Frequently Asked Questions

What is the IUPAC name of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
The IUPAC name of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone (CID 67223770) is [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCC[C@H]3c4ccccc4C[C@H]32)ccc1O.
What is the InChIKey of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
The InChIKey is JLJOKSYZTJSXSE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21NO2/c1-13-11-15(8-9-19(13)22)20(23)21-10-4-7-17-16-6-3-2-5-14(16)12-18(17)21/h2-3,5-6,8-9,11,17-18,22H,4,7,10,12H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone?
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone has a molecular weight of 307.39 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 67223770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).