3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide

C28H27ClN4O3 — CID 44523913

IUPAC3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide
SMILESCN1CCC(Oc2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2Cl)CC1
InChIInChI=1S/C28H27ClN4O3/c1-32-13-11-22(12-14-32)36-26-10-8-21(16-24(26)29)31-27(34)20-7-9-23-25(15-20)30-18-33(28(23)35)17-19-5-3-2-4-6-19/h2-10,15-16,18,22H,11-14,17H2,1H3,(H,31,34)
InChIKeyWAJRMNVRKFRENQ-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.82
Rot. Bonds6

About 3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide

3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 44523913) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is 3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide
PubChem CID44523913
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide
SMILESCN1CCC(Oc2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2Cl)CC1
InChIInChI=1S/C28H27ClN4O3/c1-32-13-11-22(12-14-32)36-26-10-8-21(16-24(26)29)31-27(34)20-7-9-23-25(15-20)30-18-33(28(23)35)17-19-5-3-2-4-6-19/h2-10,15-16,18,22H,11-14,17H2,1H3,(H,31,34)
InChIKeyWAJRMNVRKFRENQ-UHFFFAOYSA-N
XLogP4.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide (CID 44523913) is 3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide is CN1CCC(Oc2ccc(NC(=O)c3ccc4c(=O)n(Cc5ccccc5)cnc4c3)cc2Cl)CC1.
What is the InChIKey of 3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide?
The InChIKey is WAJRMNVRKFRENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-32-13-11-22(12-14-32)36-26-10-8-21(16-24(26)29)31-27(34)20-7-9-23-25(15-20)30-18-33(28(23)35)17-19-5-3-2-4-6-19/h2-10,15-16,18,22H,11-14,17H2,1H3,(H,31,34).
What are the key properties of 3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide?
3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 44523913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).