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

C22H21ClN4O4 — CID 5311486

IUPAC1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C22H21ClN4O4/c23-15-2-3-17-16(10-15)20(24-11-13-1-4-18-19(9-13)31-12-30-18)26-22(25-17)27-7-5-14(6-8-27)21(28)29/h1-4,9-10,14H,5-8,11-12H2,(H,28,29)(H,24,25,26)
InChIKeyQUUJQFQTLSFCKW-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.92
Rot. Bonds5

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

1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 5311486) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid
PubChem CID5311486
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C22H21ClN4O4/c23-15-2-3-17-16(10-15)20(24-11-13-1-4-18-19(9-13)31-12-30-18)26-22(25-17)27-7-5-14(6-8-27)21(28)29/h1-4,9-10,14H,5-8,11-12H2,(H,28,29)(H,24,25,26)
InChIKeyQUUJQFQTLSFCKW-UHFFFAOYSA-N
XLogP3.92
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid (CID 5311486) is 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is QUUJQFQTLSFCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c23-15-2-3-17-16(10-15)20(24-11-13-1-4-18-19(9-13)31-12-30-18)26-22(25-17)27-7-5-14(6-8-27)21(28)29/h1-4,9-10,14H,5-8,11-12H2,(H,28,29)(H,24,25,26).
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid?
1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 440.89 g/mol, XLogP of 3.92, 5 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-chloroquinazolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5311486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).