(4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone

C28H32N6O2 — CID 135469622

IUPAC(4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone
SMILESO=C(c1nc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)[nH]1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C28H32N6O2/c35-28(34-16-14-33(15-17-34)22-4-2-1-3-5-22)27-30-25(19-10-12-29-13-11-19)26(31-27)21-6-8-23-20(18-21)7-9-24(23)32-36/h6,8,10-13,18,22,36H,1-5,7,9,14-17H2,(H,30,31)/b32-24+
InChIKeyLACJLKYDQRCQSZ-FEZSWGLMSA-N
MW484.60 g/mol
LogP4.35
Rot. Bonds4

About (4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone

(4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone (PubChem CID 135469622) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone
PubChem CID135469622
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name(4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone
SMILESO=C(c1nc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)[nH]1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C28H32N6O2/c35-28(34-16-14-33(15-17-34)22-4-2-1-3-5-22)27-30-25(19-10-12-29-13-11-19)26(31-27)21-6-8-23-20(18-21)7-9-24(23)32-36/h6,8,10-13,18,22,36H,1-5,7,9,14-17H2,(H,30,31)/b32-24+
InChIKeyLACJLKYDQRCQSZ-FEZSWGLMSA-N
XLogP4.35
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 135543030
N-[5-(2-pyridin-3-yl-5-pyridin-4-yl-1H-imidazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 136597687
N-[5-[2-[2-(dimethylamino)ethoxy]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 154035419
(NE)-N-[5-(5-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 135466457
(NE)-N-[5-[1-(4-methylpiperidin-1-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 87623644
(4-cyclohexylpiperazin-1-yl)-[3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methanone
CID 53175169
(4-cyclohexylpiperazin-1-yl)-(7-methoxy-4,5-dihydro-2H-benzo[g]indazol-3-yl)methanone
CID 46343915
4-cyclohexyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113104600
(4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone
CID 119073848
(4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone
CID 20963478
(4-cyclohexylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrol-2-yl]methanone
CID 71840996
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone?
The IUPAC name of (4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone (CID 135469622) is (4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone?
The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone is O=C(c1nc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)[nH]1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone?
The InChIKey is LACJLKYDQRCQSZ-FEZSWGLMSA-N. The full InChI is InChI=1S/C28H32N6O2/c35-28(34-16-14-33(15-17-34)22-4-2-1-3-5-22)27-30-25(19-10-12-29-13-11-19)26(31-27)21-6-8-23-20(18-21)7-9-24(23)32-36/h6,8,10-13,18,22,36H,1-5,7,9,14-17H2,(H,30,31)/b32-24+.
What are the key properties of (4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone?
(4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone has a molecular weight of 484.60 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-1-yl)-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazol-2-yl]methanone is sourced from PubChem (CID 135469622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).