3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline

C74H61ClN6O4 — CID 160504165

IUPAC3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline
SMILESC1=CC(c2ccccc2)(c2ccc(N3CCCCC3)cc2)Oc2ccc3nc(-c4ccccc4)nc(Oc4ccccc4)c3c21.Clc1nc(Oc2ccccc2)c2c3c(ccc2n1)OC(c1ccccc1)(c1ccc(N2CCCCC2)cc1)C=C3
InChIInChI=1S/C40H33N3O2.C34H28ClN3O2/c1-5-13-29(14-6-1)38-41-35-23-24-36-34(37(35)39(42-38)44-33-17-9-3-10-18-33)25-26-40(45-36,30-15-7-2-8-16-30)31-19-21-32(22-20-31)43-27-11-4-12-28-43;35-33-36-29-18-19-30-28(31(29)32(37-33)39-27-12-6-2-7-13-27)20-21-34(40-30,24-10-4-1-5-11-24)25-14-16-26(17-15-25)38-22-8-3-9-23-38/h1-3,5-10,13-26H,4,11-12,27-28H2;1-2,4-7,10-21H,3,8-9,22-23H2
InChIKeyQSEAMLSFYGWATO-UHFFFAOYSA-N
MW1133.79 g/mol
LogP17.84
Rot. Bonds11

About 3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline

3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline (PubChem CID 160504165) has the molecular formula C74H61ClN6O4 and a molecular weight of 1133.79 g/mol. Its IUPAC name is 3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline.

Molecular Properties

Compound Name3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline
PubChem CID160504165
Molecular FormulaC74H61ClN6O4
Molecular Weight1133.79 g/mol
Exact Mass1132.44
IUPAC Name3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline
SMILESC1=CC(c2ccccc2)(c2ccc(N3CCCCC3)cc2)Oc2ccc3nc(-c4ccccc4)nc(Oc4ccccc4)c3c21.Clc1nc(Oc2ccccc2)c2c3c(ccc2n1)OC(c1ccccc1)(c1ccc(N2CCCCC2)cc1)C=C3
InChIInChI=1S/C40H33N3O2.C34H28ClN3O2/c1-5-13-29(14-6-1)38-41-35-23-24-36-34(37(35)39(42-38)44-33-17-9-3-10-18-33)25-26-40(45-36,30-15-7-2-8-16-30)31-19-21-32(22-20-31)43-27-11-4-12-28-43;35-33-36-29-18-19-30-28(31(29)32(37-33)39-27-12-6-2-7-13-27)20-21-34(40-30,24-10-4-1-5-11-24)25-14-16-26(17-15-25)38-22-8-3-9-23-38/h1-3,5-10,13-26H,4,11-12,27-28H2;1-2,4-7,10-21H,3,8-9,22-23H2
InChIKeyQSEAMLSFYGWATO-UHFFFAOYSA-N
XLogP17.84
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.79
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline?
The IUPAC name of 3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline (CID 160504165) is 3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline.
What is the SMILES notation for 3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline?
The canonical SMILES for 3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline is C1=CC(c2ccccc2)(c2ccc(N3CCCCC3)cc2)Oc2ccc3nc(-c4ccccc4)nc(Oc4ccccc4)c3c21.Clc1nc(Oc2ccccc2)c2c3c(ccc2n1)OC(c1ccccc1)(c1ccc(N2CCCCC2)cc1)C=C3.
What is the InChIKey of 3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline?
The InChIKey is QSEAMLSFYGWATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N3O2.C34H28ClN3O2/c1-5-13-29(14-6-1)38-41-35-23-24-36-34(37(35)39(42-38)44-33-17-9-3-10-18-33)25-26-40(45-36,30-15-7-2-8-16-30)31-19-21-32(22-20-31)43-27-11-4-12-28-43;35-33-36-29-18-19-30-28(31(29)32(37-33)39-27-12-6-2-7-13-27)20-21-34(40-30,24-10-4-1-5-11-24)25-14-16-26(17-15-25)38-22-8-3-9-23-38/h1-3,5-10,13-26H,4,11-12,27-28H2;1-2,4-7,10-21H,3,8-9,22-23H2.
What are the key properties of 3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline?
3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline has a molecular weight of 1133.79 g/mol, XLogP of 17.84, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-phenoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline;1-phenoxy-3,8-diphenyl-8-(4-piperidin-1-ylphenyl)pyrano[3,2-f]quinazoline is sourced from PubChem (CID 160504165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).