4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid

C19H21N3O4 — CID 139469222

IUPAC4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncnc3cc(C(=O)O)ccc23)CC1
InChIInChI=1S/C19H21N3O4/c1-19(2,3)26-18(25)22-8-6-12(7-9-22)16-14-5-4-13(17(23)24)10-15(14)20-11-21-16/h4-6,10-11H,7-9H2,1-3H3,(H,23,24)
InChIKeyHGZNTQSFNKQGNS-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.35
Rot. Bonds2

About 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid (PubChem CID 139469222) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid
PubChem CID139469222
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=C(c2ncnc3cc(C(=O)O)ccc23)CC1
InChIInChI=1S/C19H21N3O4/c1-19(2,3)26-18(25)22-8-6-12(7-9-22)16-14-5-4-13(17(23)24)10-15(14)20-11-21-16/h4-6,10-11H,7-9H2,1-3H3,(H,23,24)
InChIKeyHGZNTQSFNKQGNS-UHFFFAOYSA-N
XLogP3.35
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid?
The IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid (CID 139469222) is 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid?
The canonical SMILES for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid is CC(C)(C)OC(=O)N1CC=C(c2ncnc3cc(C(=O)O)ccc23)CC1.
What is the InChIKey of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid?
The InChIKey is HGZNTQSFNKQGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-19(2,3)26-18(25)22-8-6-12(7-9-22)16-14-5-4-13(17(23)24)10-15(14)20-11-21-16/h4-6,10-11H,7-9H2,1-3H3,(H,23,24).
What are the key properties of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid?
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid is sourced from PubChem (CID 139469222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).