1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid

C22H23ClN4O4 — CID 66686753

IUPAC1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(N2CN=C(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C22H23ClN4O4/c23-16-2-3-18-17(10-16)21(24-11-14-1-4-19-20(9-14)31-13-30-19)25-12-27(18)26-7-5-15(6-8-26)22(28)29/h1-4,9-10,15H,5-8,11-13H2,(H,24,25)(H,28,29)
InChIKeyUOCLYGKGPURBRV-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.09
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid

1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid (PubChem CID 66686753) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid
PubChem CID66686753
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(N2CN=C(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C22H23ClN4O4/c23-16-2-3-18-17(10-16)21(24-11-14-1-4-19-20(9-14)31-13-30-19)25-12-27(18)26-7-5-15(6-8-26)22(28)29/h1-4,9-10,15H,5-8,11-13H2,(H,24,25)(H,28,29)
InChIKeyUOCLYGKGPURBRV-UHFFFAOYSA-N
XLogP3.09
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2(1H)-one
CID 9983233
4-(8-(benzo[d][1,3]dioxol-5-ylmethyl)-8-aza-bicyclo[3.2.1]octan-3-ylamino)-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2(1H)-one
CID 10075375
4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloro-1-methylquinazolin-2(1H)-one
CID 44410821
4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloro-1-pentylquinazolin-2(1H)-one
CID 44410876
4-(8-(benzo[d][1,3]dioxol-5-ylmethyl)-8-aza-bicyclo[3.2.1]octan-3-ylamino)-6-chloro-1-methylquinazolin-2(1H)-one
CID 44410904
4-[1,3-Benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one
CID 69704448
4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-1H-quinazolin-2-one
CID 18796789
sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate
CID 23713735
1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid
CID 66686754
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-4H-quinazolin-2-yl]piperidine-4-carboxylate
CID 69545761
4-[3-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-4H-quinazolin-2-yl]piperidine-4-carboxylic acid
CID 69545996
CID 87759642
CID 87759642

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid (CID 66686753) is 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(N2CN=C(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc32)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid?
The InChIKey is UOCLYGKGPURBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c23-16-2-3-18-17(10-16)21(24-11-14-1-4-19-20(9-14)31-13-30-19)25-12-27(18)26-7-5-15(6-8-26)22(28)29/h1-4,9-10,15H,5-8,11-13H2,(H,24,25)(H,28,29).
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid?
1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid has a molecular weight of 442.90 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66686753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).