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

C26H26N4O3 — CID 1386859

IUPAC(1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C26H26N4O3/c31-24(19-10-4-5-11-20(19)25(32)33)29-14-16-30(17-15-29)26-27-22-13-7-6-12-21(22)23(28-26)18-8-2-1-3-9-18/h1-9,12-13,19-20H,10-11,14-17H2,(H,32,33)/t19-,20-/m1/s1
InChIKeyLIGOIMAYYOHCSW-WOJBJXKFSA-N
MW442.52 g/mol
LogP3.61
Rot. Bonds4

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

(1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1386859) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1386859
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C26H26N4O3/c31-24(19-10-4-5-11-20(19)25(32)33)29-14-16-30(17-15-29)26-27-22-13-7-6-12-21(22)23(28-26)18-8-2-1-3-9-18/h1-9,12-13,19-20H,10-11,14-17H2,(H,32,33)/t19-,20-/m1/s1
InChIKeyLIGOIMAYYOHCSW-WOJBJXKFSA-N
XLogP3.61
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 1386859) is (1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=CC[C@H]1C(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1.
What is the InChIKey of (1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LIGOIMAYYOHCSW-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-24(19-10-4-5-11-20(19)25(32)33)29-14-16-30(17-15-29)26-27-22-13-7-6-12-21(22)23(28-26)18-8-2-1-3-9-18/h1-9,12-13,19-20H,10-11,14-17H2,(H,32,33)/t19-,20-/m1/s1.
What are the key properties of (1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[4-(4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1386859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).