4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid

C21H34N6O2 — CID 159426013

IUPAC4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid
SMILESNc1nc(N2CC(N)C2)c2c(n1)C1(CCCC1)CCC2.O=C(O)C1CCNCC1
InChIInChI=1S/C15H23N5.C6H11NO2/c16-10-8-20(9-10)13-11-4-3-7-15(5-1-2-6-15)12(11)18-14(17)19-13;8-6(9)5-1-3-7-4-2-5/h10H,1-9,16H2,(H2,17,18,19);5,7H,1-4H2,(H,8,9)
InChIKeyLQJAJHYFYAJLLD-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.42
Rot. Bonds2

About 4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid

4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid (PubChem CID 159426013) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid
PubChem CID159426013
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid
SMILESNc1nc(N2CC(N)C2)c2c(n1)C1(CCCC1)CCC2.O=C(O)C1CCNCC1
InChIInChI=1S/C15H23N5.C6H11NO2/c16-10-8-20(9-10)13-11-4-3-7-15(5-1-2-6-15)12(11)18-14(17)19-13;8-6(9)5-1-3-7-4-2-5/h10H,1-9,16H2,(H2,17,18,19);5,7H,1-4H2,(H,8,9)
InChIKeyLQJAJHYFYAJLLD-UHFFFAOYSA-N
XLogP1.42
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid?
The IUPAC name of 4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid (CID 159426013) is 4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid is Nc1nc(N2CC(N)C2)c2c(n1)C1(CCCC1)CCC2.O=C(O)C1CCNCC1.
What is the InChIKey of 4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid?
The InChIKey is LQJAJHYFYAJLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5.C6H11NO2/c16-10-8-20(9-10)13-11-4-3-7-15(5-1-2-6-15)12(11)18-14(17)19-13;8-6(9)5-1-3-7-4-2-5/h10H,1-9,16H2,(H2,17,18,19);5,7H,1-4H2,(H,8,9).
What are the key properties of 4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid?
4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid has a molecular weight of 402.54 g/mol, XLogP of 1.42, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoazetidin-1-yl)spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine;piperidine-4-carboxylic acid is sourced from PubChem (CID 159426013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).