(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

C24H32N4O3 — CID 55972722

IUPAC(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)/C=C/c3cc(C)n(C4CCCCC4)c3C)CC2)on1
InChIInChI=1S/C24H32N4O3/c1-17-15-22(31-25-17)24(30)27-13-11-26(12-14-27)23(29)10-9-20-16-18(2)28(19(20)3)21-7-5-4-6-8-21/h9-10,15-16,21H,4-8,11-14H2,1-3H3/b10-9+
InChIKeyRMBPIBVFBXJYEB-MDZDMXLPSA-N
MW424.55 g/mol
LogP3.90
Rot. Bonds4

About (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55972722) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID55972722
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)/C=C/c3cc(C)n(C4CCCCC4)c3C)CC2)on1
InChIInChI=1S/C24H32N4O3/c1-17-15-22(31-25-17)24(30)27-13-11-26(12-14-27)23(29)10-9-20-16-18(2)28(19(20)3)21-7-5-4-6-8-21/h9-10,15-16,21H,4-8,11-14H2,1-3H3/b10-9+
InChIKeyRMBPIBVFBXJYEB-MDZDMXLPSA-N
XLogP3.90
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305543
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 51866191
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 17461446
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 47123773
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
CID 8732836
(3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476850
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 76870933
(3-methyl-1,2-oxazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 20868333
1-cyclohexyl-3-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]urea
CID 51092058
(3-methyl-1,2-oxazol-5-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 136512064
(3,5-dimethylphenyl)-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 32517272
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 55972722) is (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one is Cc1cc(C(=O)N2CCN(C(=O)/C=C/c3cc(C)n(C4CCCCC4)c3C)CC2)on1.
What is the InChIKey of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RMBPIBVFBXJYEB-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-17-15-22(31-25-17)24(30)27-13-11-26(12-14-27)23(29)10-9-20-16-18(2)28(19(20)3)21-7-5-4-6-8-21/h9-10,15-16,21H,4-8,11-14H2,1-3H3/b10-9+.
What are the key properties of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 424.55 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55972722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).