7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one

C41H30N6O3 — CID 123772969

IUPAC7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1ccc(-c2ccnc(OCc3ccc4c(=O)n(Cc5ccc(-c6cccnc6)cc5)cnc4c3)c2)cc1
InChIInChI=1S/C41H30N6O3/c48-40-35-5-1-2-6-37(35)44-26-46(40)23-28-7-12-31(13-8-28)33-17-19-43-39(21-33)50-25-30-11-16-36-38(20-30)45-27-47(41(36)49)24-29-9-14-32(15-10-29)34-4-3-18-42-22-34/h1-22,26-27H,23-25H2
InChIKeyRPJDOLIESVWCDX-UHFFFAOYSA-N
MW654.73 g/mol
LogP6.91
Rot. Bonds9

About 7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one

7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one (PubChem CID 123772969) has the molecular formula C41H30N6O3 and a molecular weight of 654.73 g/mol. Its IUPAC name is 7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
PubChem CID123772969
Molecular FormulaC41H30N6O3
Molecular Weight654.73 g/mol
Exact Mass654.24
IUPAC Name7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1Cc1ccc(-c2ccnc(OCc3ccc4c(=O)n(Cc5ccc(-c6cccnc6)cc5)cnc4c3)c2)cc1
InChIInChI=1S/C41H30N6O3/c48-40-35-5-1-2-6-37(35)44-26-46(40)23-28-7-12-31(13-8-28)33-17-19-43-39(21-33)50-25-30-11-16-36-38(20-30)45-27-47(41(36)49)24-29-9-14-32(15-10-29)34-4-3-18-42-22-34/h1-22,26-27H,23-25H2
InChIKeyRPJDOLIESVWCDX-UHFFFAOYSA-N
XLogP6.91
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one (CID 123772969) is 7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one is O=c1c2ccccc2ncn1Cc1ccc(-c2ccnc(OCc3ccc4c(=O)n(Cc5ccc(-c6cccnc6)cc5)cnc4c3)c2)cc1.
What is the InChIKey of 7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
The InChIKey is RPJDOLIESVWCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N6O3/c48-40-35-5-1-2-6-37(35)44-26-46(40)23-28-7-12-31(13-8-28)33-17-19-43-39(21-33)50-25-30-11-16-36-38(20-30)45-27-47(41(36)49)24-29-9-14-32(15-10-29)34-4-3-18-42-22-34/h1-22,26-27H,23-25H2.
What are the key properties of 7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one?
7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one has a molecular weight of 654.73 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]-2-pyridinyl]oxymethyl]-3-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 123772969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).