[(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone

C24H32N2O3 — CID 144667524

IUPAC[(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
SMILESCC1(C)CCC[C@@]2(C)C1C[C@H](Cn1ccnc1)C[C@@H]2C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C24H32N2O3/c1-23(2)5-4-6-24(3)20(22(29)17-11-18(27)13-19(28)12-17)9-16(10-21(23)24)14-26-8-7-25-15-26/h7-8,11-13,15-16,20-21,27-28H,4-6,9-10,14H2,1-3H3/t16-,20-,21?,24-/m1/s1
InChIKeyCAPKVPIWFCYYRA-DOZFBPCYSA-N
MW396.53 g/mol
LogP5.04
Rot. Bonds4

About [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone

[(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone (PubChem CID 144667524) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
PubChem CID144667524
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name[(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone
SMILESCC1(C)CCC[C@@]2(C)C1C[C@H](Cn1ccnc1)C[C@@H]2C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C24H32N2O3/c1-23(2)5-4-6-24(3)20(22(29)17-11-18(27)13-19(28)12-17)9-16(10-21(23)24)14-26-8-7-25-15-26/h7-8,11-13,15-16,20-21,27-28H,4-6,9-10,14H2,1-3H3/t16-,20-,21?,24-/m1/s1
InChIKeyCAPKVPIWFCYYRA-DOZFBPCYSA-N
XLogP5.04
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone with MolForge

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Related Compounds

[(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 144667510
[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-3-(imidazol-1-ylmethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;deuterio(fluoro)methane;dichloromethane;tribromoborane
CID 158289454
N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide
CID 90280463
[2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 123975302
[(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid
CID 160667556
[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 90280694
N-[(1R,2R)-2-hydroxy-4-(imidazol-1-ylmethyl)cyclopentyl]pyridine-4-carboxamide
CID 154802873
1-(cyclooctylmethyl)imidazole
CID 20550238
N-[(1R,2R)-2-hydroxy-4-(imidazol-1-ylmethyl)cyclopentyl]-2-(2-methoxyethoxy)pyridine-4-carboxamide
CID 146110268
[(1S,2S,3R,4aS,8aS)-3-amino-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide;methane;pyridine-2-carboxylic acid
CID 159086775
(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one
CID 42520447
(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]piperidin-2-one
CID 42520445

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone?
The IUPAC name of [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone (CID 144667524) is [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone.
What is the SMILES notation for [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone?
The canonical SMILES for [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone is CC1(C)CCC[C@@]2(C)C1C[C@H](Cn1ccnc1)C[C@@H]2C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone?
The InChIKey is CAPKVPIWFCYYRA-DOZFBPCYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-23(2)5-4-6-24(3)20(22(29)17-11-18(27)13-19(28)12-17)9-16(10-21(23)24)14-26-8-7-25-15-26/h7-8,11-13,15-16,20-21,27-28H,4-6,9-10,14H2,1-3H3/t16-,20-,21?,24-/m1/s1.
What are the key properties of [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone?
[(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone has a molecular weight of 396.53 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,8aS)-3-(imidazol-1-ylmethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 144667524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).