3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide

C28H24N6O3 — CID 135894350

IUPAC3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESO=C(NCCc1ccccn1)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIInChI=1S/C28H24N6O3/c35-27(30-10-8-22-3-1-2-9-29-22)18-5-7-25-19(11-18)12-20(16-37-25)26-33-24-6-4-17(21-14-31-32-15-21)13-23(24)28(36)34-26/h1-7,9,11,13-15,20H,8,10,12,16H2,(H,30,35)(H,31,32)(H,33,34,36)
InChIKeyMGKOBHKWIXCCQY-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.40
Rot. Bonds6

About 3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide

3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 135894350) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID135894350
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESO=C(NCCc1ccccn1)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIInChI=1S/C28H24N6O3/c35-27(30-10-8-22-3-1-2-9-29-22)18-5-7-25-19(11-18)12-20(16-37-25)26-33-24-6-4-17(21-14-31-32-15-21)13-23(24)28(36)34-26/h1-7,9,11,13-15,20H,8,10,12,16H2,(H,30,35)(H,31,32)(H,33,34,36)
InChIKeyMGKOBHKWIXCCQY-UHFFFAOYSA-N
XLogP3.40
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 135894350) is 3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is O=C(NCCc1ccccn1)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2.
What is the InChIKey of 3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is MGKOBHKWIXCCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c35-27(30-10-8-22-3-1-2-9-29-22)18-5-7-25-19(11-18)12-20(16-37-25)26-33-24-6-4-17(21-14-31-32-15-21)13-23(24)28(36)34-26/h1-7,9,11,13-15,20H,8,10,12,16H2,(H,30,35)(H,31,32)(H,33,34,36).
What are the key properties of 3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide?
3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 135894350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).