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

C22H23ClN4O4 — CID 66686754

IUPAC1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid
SMILESNC1N=C(Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2N1N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H23ClN4O4/c23-15-2-3-18-16(11-15)17(9-13-1-4-19-20(10-13)31-12-30-19)25-22(24)27(18)26-7-5-14(6-8-26)21(28)29/h1-4,10-11,14,22H,5-9,12,24H2,(H,28,29)
InChIKeyPUTSZLQUDAWFHZ-UHFFFAOYSA-N
MW442.90 g/mol
LogP2.87
Rot. Bonds4

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

1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid (PubChem CID 66686754) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid
PubChem CID66686754
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid
SMILESNC1N=C(Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2N1N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H23ClN4O4/c23-15-2-3-18-16(11-15)17(9-13-1-4-19-20(10-13)31-12-30-19)25-22(24)27(18)26-7-5-14(6-8-26)21(28)29/h1-4,10-11,14,22H,5-9,12,24H2,(H,28,29)
InChIKeyPUTSZLQUDAWFHZ-UHFFFAOYSA-N
XLogP2.87
TPSA100.62 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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid (CID 66686754) is 1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid is NC1N=C(Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2N1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid?
The InChIKey is PUTSZLQUDAWFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c23-15-2-3-18-16(11-15)17(9-13-1-4-19-20(10-13)31-12-30-19)25-22(24)27(18)26-7-5-14(6-8-26)21(28)29/h1-4,10-11,14,22H,5-9,12,24H2,(H,28,29).
What are the key properties of 1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid?
1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid has a molecular weight of 442.90 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66686754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).