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

C22H20ClN4NaO4 — CID 23665864

IUPACsodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate
SMILESO=C([O-])C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1.[Na+]
InChIInChI=1S/C22H21ClN4O4.Na/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);/q;+1/p-1
InChIKeyLDYABEHPDDRNAF-UHFFFAOYSA-M
MW462.87 g/mol
LogP-0.41
Rot. Bonds5

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

sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate (PubChem CID 23665864) has the molecular formula C22H20ClN4NaO4 and a molecular weight of 462.87 g/mol. Its IUPAC name is sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namesodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate
PubChem CID23665864
Molecular FormulaC22H20ClN4NaO4
Molecular Weight462.87 g/mol
Exact Mass462.11
IUPAC Namesodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate
SMILESO=C([O-])C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1.[Na+]
InChIInChI=1S/C22H21ClN4O4.Na/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);/q;+1/p-1
InChIKeyLDYABEHPDDRNAF-UHFFFAOYSA-M
XLogP-0.41
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate (CID 23665864) is sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate is O=C([O-])C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1.[Na+].
What is the InChIKey of sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate?
The InChIKey is LDYABEHPDDRNAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21ClN4O4.Na/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);/q;+1/p-1.
What are the key properties of sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate?
sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate has a molecular weight of 462.87 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23665864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).