sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate

C22H22ClN4NaO4 — CID 23713735

IUPACsodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate
SMILESO=C([O-])C1CCN(C2=NC(Cl)(NCc3ccc4c(c3)OCO4)c3ccccc3N2)CC1.[Na+]
InChIInChI=1S/C22H23ClN4O4.Na/c23-22(24-12-14-5-6-18-19(11-14)31-13-30-18)16-3-1-2-4-17(16)25-21(26-22)27-9-7-15(8-10-27)20(28)29;/h1-6,11,15,24H,7-10,12-13H2,(H,25,26)(H,28,29);/q;+1/p-1
InChIKeyNJWREOUOEULBOE-UHFFFAOYSA-M
MW464.89 g/mol
LogP-1.20
Rot. Bonds4

About sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate

sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate (PubChem CID 23713735) has the molecular formula C22H22ClN4NaO4 and a molecular weight of 464.89 g/mol. Its IUPAC name is sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namesodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate
PubChem CID23713735
Molecular FormulaC22H22ClN4NaO4
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Namesodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate
SMILESO=C([O-])C1CCN(C2=NC(Cl)(NCc3ccc4c(c3)OCO4)c3ccccc3N2)CC1.[Na+]
InChIInChI=1S/C22H23ClN4O4.Na/c23-22(24-12-14-5-6-18-19(11-14)31-13-30-18)16-3-1-2-4-17(16)25-21(26-22)27-9-7-15(8-10-27)20(28)29;/h1-6,11,15,24H,7-10,12-13H2,(H,25,26)(H,28,29);/q;+1/p-1
InChIKeyNJWREOUOEULBOE-UHFFFAOYSA-M
XLogP-1.20
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate (CID 23713735) is sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate is O=C([O-])C1CCN(C2=NC(Cl)(NCc3ccc4c(c3)OCO4)c3ccccc3N2)CC1.[Na+].
What is the InChIKey of sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate?
The InChIKey is NJWREOUOEULBOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23ClN4O4.Na/c23-22(24-12-14-5-6-18-19(11-14)31-13-30-18)16-3-1-2-4-17(16)25-21(26-22)27-9-7-15(8-10-27)20(28)29;/h1-6,11,15,24H,7-10,12-13H2,(H,25,26)(H,28,29);/q;+1/p-1.
What are the key properties of sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate?
sodium 1-[4-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate has a molecular weight of 464.89 g/mol, XLogP of -1.20, 4 rotatable bonds, 2 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)-4-chloro-1H-quinazolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23713735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).