1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C27H31N3O2 — CID 45172362

IUPAC1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIInChI=1S/C27H31N3O2/c1-17-22(18(2)29(3)28-17)13-14-25(31)30-15-5-7-21(16-30)27(32)24-12-11-20-10-9-19-6-4-8-23(24)26(19)20/h4,6,8,11-12,21H,5,7,9-10,13-16H2,1-3H3
InChIKeyPZWNBPVXARTGGI-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.34
Rot. Bonds5

About 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 45172362) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID45172362
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIInChI=1S/C27H31N3O2/c1-17-22(18(2)29(3)28-17)13-14-25(31)30-15-5-7-21(16-30)27(32)24-12-11-20-10-9-19-6-4-8-23(24)26(19)20/h4,6,8,11-12,21H,5,7,9-10,13-16H2,1-3H3
InChIKeyPZWNBPVXARTGGI-UHFFFAOYSA-N
XLogP4.34
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.34
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-(2-methylimidazol-1-yl)propan-1-one
CID 42197160
1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 42516122
1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 26331996
1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42525412
(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
3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 42392822
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 129396875
1,2-dihydroacenaphthylen-5-yl-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 45190197
1-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95721574

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 45172362) is 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1.
What is the InChIKey of 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is PZWNBPVXARTGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-17-22(18(2)29(3)28-17)13-14-25(31)30-15-5-7-21(16-30)27(32)24-12-11-20-10-9-19-6-4-8-23(24)26(19)20/h4,6,8,11-12,21H,5,7,9-10,13-16H2,1-3H3.
What are the key properties of 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 429.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 45172362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).