1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one

C25H27N3O2 — CID 42197160

IUPAC1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1CCC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIInChI=1S/C25H27N3O2/c1-17-26-12-15-27(17)14-11-23(29)28-13-3-5-20(16-28)25(30)22-10-9-19-8-7-18-4-2-6-21(22)24(18)19/h2,4,6,9-10,12,15,20H,3,5,7-8,11,13-14,16H2,1H3/t20-/m1/s1
InChIKeyCUHVTISGVSFEHT-HXUWFJFHSA-N
MW401.51 g/mol
LogP3.95
Rot. Bonds5

About 1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one

1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 42197160) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
PubChem CID42197160
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1CCC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIInChI=1S/C25H27N3O2/c1-17-26-12-15-27(17)14-11-23(29)28-13-3-5-20(16-28)25(30)22-10-9-19-8-7-18-4-2-6-21(22)24(18)19/h2,4,6,9-10,12,15,20H,3,5,7-8,11,13-14,16H2,1H3/t20-/m1/s1
InChIKeyCUHVTISGVSFEHT-HXUWFJFHSA-N
XLogP3.95
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 42516122
1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 45172362
(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-ethylpiperidine-1-carboxamide
CID 25302096
ethyl 2-[[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]amino]acetate
CID 45212076
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 42392822
1-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95721574
3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 45208694
[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 95562830
3-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methylquinolin-4-one
CID 25449184
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone
CID 95551915
4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 45172907
N-cyclopropyl-2-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]acetamide
CID 95552342

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (CID 42197160) is 1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is Cc1nccn1CCC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc24)CC3)C1.
What is the InChIKey of 1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The InChIKey is CUHVTISGVSFEHT-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-26-12-15-27(17)14-11-23(29)28-13-3-5-20(16-28)25(30)22-10-9-19-8-7-18-4-2-6-21(22)24(18)19/h2,4,6,9-10,12,15,20H,3,5,7-8,11,13-14,16H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 401.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 42197160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).