3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide

C27H27N5O2 — CID 53052384

IUPAC3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide
SMILESCc1ccc(-n2c(N3CCCC3)nc3cc(C(=O)NC(C)c4cccnc4)ccc3c2=O)cc1
InChIInChI=1S/C27H27N5O2/c1-18-7-10-22(11-8-18)32-26(34)23-12-9-20(16-24(23)30-27(32)31-14-3-4-15-31)25(33)29-19(2)21-6-5-13-28-17-21/h5-13,16-17,19H,3-4,14-15H2,1-2H3,(H,29,33)
InChIKeyWRSKDIDIJINOQJ-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.18
Rot. Bonds5

About 3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide

3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide (PubChem CID 53052384) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide
PubChem CID53052384
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide
SMILESCc1ccc(-n2c(N3CCCC3)nc3cc(C(=O)NC(C)c4cccnc4)ccc3c2=O)cc1
InChIInChI=1S/C27H27N5O2/c1-18-7-10-22(11-8-18)32-26(34)23-12-9-20(16-24(23)30-27(32)31-14-3-4-15-31)25(33)29-19(2)21-6-5-13-28-17-21/h5-13,16-17,19H,3-4,14-15H2,1-2H3,(H,29,33)
InChIKeyWRSKDIDIJINOQJ-UHFFFAOYSA-N
XLogP4.18
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide (CID 53052384) is 3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide is Cc1ccc(-n2c(N3CCCC3)nc3cc(C(=O)NC(C)c4cccnc4)ccc3c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide?
The InChIKey is WRSKDIDIJINOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18-7-10-22(11-8-18)32-26(34)23-12-9-20(16-24(23)30-27(32)31-14-3-4-15-31)25(33)29-19(2)21-6-5-13-28-17-21/h5-13,16-17,19H,3-4,14-15H2,1-2H3,(H,29,33).
What are the key properties of 3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide?
3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-oxo-N-(1-pyridin-3-ylethyl)-2-pyrrolidin-1-ylquinazoline-7-carboxamide is sourced from PubChem (CID 53052384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).