1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline

C45H35N3O2 — CID 146553392

IUPAC1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline
SMILESCOc1nc(-c2ccc3ccc4cccc5ccc2c3c45)nc2ccc3c(c12)C=CC(c1ccccc1)(c1ccc(N2CCCCC2)cc1)O3
InChIInChI=1S/C45H35N3O2/c1-49-44-42-37-25-26-45(32-11-4-2-5-12-32,33-17-19-34(20-18-33)48-27-6-3-7-28-48)50-39(37)24-23-38(42)46-43(47-44)36-22-16-31-14-13-29-9-8-10-30-15-21-35(36)41(31)40(29)30/h2,4-5,8-26H,3,6-7,27-28H2,1H3
InChIKeyMWHMZMUSQUFZMC-UHFFFAOYSA-N
MW649.79 g/mol
LogP10.54
Rot. Bonds5

About 1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline

1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline (PubChem CID 146553392) has the molecular formula C45H35N3O2 and a molecular weight of 649.79 g/mol. Its IUPAC name is 1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline.

Molecular Properties

Compound Name1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline
PubChem CID146553392
Molecular FormulaC45H35N3O2
Molecular Weight649.79 g/mol
Exact Mass649.27
IUPAC Name1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline
SMILESCOc1nc(-c2ccc3ccc4cccc5ccc2c3c45)nc2ccc3c(c12)C=CC(c1ccccc1)(c1ccc(N2CCCCC2)cc1)O3
InChIInChI=1S/C45H35N3O2/c1-49-44-42-37-25-26-45(32-11-4-2-5-12-32,33-17-19-34(20-18-33)48-27-6-3-7-28-48)50-39(37)24-23-38(42)46-43(47-44)36-22-16-31-14-13-29-9-8-10-30-15-21-35(36)41(31)40(29)30/h2,4-5,8-26H,3,6-7,27-28H2,1H3
InChIKeyMWHMZMUSQUFZMC-UHFFFAOYSA-N
XLogP10.54
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline?
The IUPAC name of 1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline (CID 146553392) is 1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline.
What is the SMILES notation for 1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline?
The canonical SMILES for 1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline is COc1nc(-c2ccc3ccc4cccc5ccc2c3c45)nc2ccc3c(c12)C=CC(c1ccccc1)(c1ccc(N2CCCCC2)cc1)O3.
What is the InChIKey of 1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline?
The InChIKey is MWHMZMUSQUFZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3O2/c1-49-44-42-37-25-26-45(32-11-4-2-5-12-32,33-17-19-34(20-18-33)48-27-6-3-7-28-48)50-39(37)24-23-38(42)46-43(47-44)36-22-16-31-14-13-29-9-8-10-30-15-21-35(36)41(31)40(29)30/h2,4-5,8-26H,3,6-7,27-28H2,1H3.
What are the key properties of 1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline?
1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline has a molecular weight of 649.79 g/mol, XLogP of 10.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline is sourced from PubChem (CID 146553392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).