(1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C27H28N4O3 — CID 1069557

IUPAC(1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc2nc(N3CCN(C(=O)[C@@H]4CC=CC[C@@H]4C(=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)/t20-,21+/m1/s1
InChIKeyVKPOPKZBSRFKMQ-RTWAWAEBSA-N
MW456.55 g/mol
LogP3.92
Rot. Bonds4

About (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1069557) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1069557
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc2nc(N3CCN(C(=O)[C@@H]4CC=CC[C@@H]4C(=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)/t20-,21+/m1/s1
InChIKeyVKPOPKZBSRFKMQ-RTWAWAEBSA-N
XLogP3.92
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
CID 4751818
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
6-methyl-2-(2-methylpiperidin-1-yl)-4-phenylquinazoline
CID 16616241
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
[1-(4-phenylquinazolin-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 27816575
(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
[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
CID 6964409
4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)quinazoline
CID 11267128

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 1069557) is (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc2nc(N3CCN(C(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)CC3)nc(-c3ccccc3)c2c1.
What is the InChIKey of (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VKPOPKZBSRFKMQ-RTWAWAEBSA-N. 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)/t20-,21+/m1/s1.
What are the key properties of (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 456.55 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1069557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).