6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate

C27H27N4O3- — CID 4751818

IUPAC6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
SMILESCc1ccc2nc(N3CCN(C(=O)C4CC=CCC4C(=O)[O-])CC3)nc(-c3ccccc3)c2c1
InChIInChI=1S/C27H28N4O3/c1-18-11-12-23-22(17-18)24(19-7-3-2-4-8-19)29-27(28-23)31-15-13-30(14-16-31)25(32)20-9-5-6-10-21(20)26(33)34/h2-8,11-12,17,20-21H,9-10,13-16H2,1H3,(H,33,34)/p-1
InChIKeyVKPOPKZBSRFKMQ-UHFFFAOYSA-M
MW455.54 g/mol
LogP2.59
Rot. Bonds4

About 6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate

6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate (PubChem CID 4751818) has the molecular formula C27H27N4O3- and a molecular weight of 455.54 g/mol. Its IUPAC name is 6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
PubChem CID4751818
Molecular FormulaC27H27N4O3-
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
SMILESCc1ccc2nc(N3CCN(C(=O)C4CC=CCC4C(=O)[O-])CC3)nc(-c3ccccc3)c2c1
InChIInChI=1S/C27H28N4O3/c1-18-11-12-23-22(17-18)24(19-7-3-2-4-8-19)29-27(28-23)31-15-13-30(14-16-31)25(32)20-9-5-6-10-21(20)26(33)34/h2-8,11-12,17,20-21H,9-10,13-16H2,1H3,(H,33,34)/p-1
InChIKeyVKPOPKZBSRFKMQ-UHFFFAOYSA-M
XLogP2.59
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 1069557
6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 2950794
2-(4-butylpiperazin-1-yl)-6-methyl-4-phenylquinazoline
CID 2862104
N-(4-bromophenyl)-1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxamide
CID 4729103
5-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 167936923
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-phenylquinazoline
CID 47069164
[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
CID 6964409
[1-(4-phenylquinazolin-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 27816575
6-methyl-2-(2-methylpiperidin-1-yl)-4-phenylquinazoline
CID 16616241
(E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 1420706
ethyl 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-2-carboxylate
CID 4552361
4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)quinazoline
CID 11267128

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate (CID 4751818) is 6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate is Cc1ccc2nc(N3CCN(C(=O)C4CC=CCC4C(=O)[O-])CC3)nc(-c3ccccc3)c2c1.
What is the InChIKey of 6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VKPOPKZBSRFKMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N4O3/c1-18-11-12-23-22(17-18)24(19-7-3-2-4-8-19)29-27(28-23)31-15-13-30(14-16-31)25(32)20-9-5-6-10-21(20)26(33)34/h2-8,11-12,17,20-21H,9-10,13-16H2,1H3,(H,33,34)/p-1.
What are the key properties of 6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate?
6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4751818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).