(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one

C14H21N3O — CID 70352501

IUPAC(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one
SMILESCCCN1CCC[C@@H]2Cc3[nH]c(=O)ncc3C[C@H]21
InChIInChI=1S/C14H21N3O/c1-2-5-17-6-3-4-10-7-12-11(8-13(10)17)9-15-14(18)16-12/h9-10,13H,2-8H2,1H3,(H,15,16,18)/t10-,13-/m1/s1
InChIKeyILFRZGXEIFLOQZ-ZWNOBZJWSA-N
MW247.34 g/mol
LogP1.36
Rot. Bonds2

About (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one

(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one (PubChem CID 70352501) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one.

Molecular Properties

Compound Name(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one
PubChem CID70352501
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one
SMILESCCCN1CCC[C@@H]2Cc3[nH]c(=O)ncc3C[C@H]21
InChIInChI=1S/C14H21N3O/c1-2-5-17-6-3-4-10-7-12-11(8-13(10)17)9-15-14(18)16-12/h9-10,13H,2-8H2,1H3,(H,15,16,18)/t10-,13-/m1/s1
InChIKeyILFRZGXEIFLOQZ-ZWNOBZJWSA-N
XLogP1.36
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one?
The IUPAC name of (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one (CID 70352501) is (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one.
What is the SMILES notation for (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one?
The canonical SMILES for (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one is CCCN1CCC[C@@H]2Cc3[nH]c(=O)ncc3C[C@H]21.
What is the InChIKey of (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one?
The InChIKey is ILFRZGXEIFLOQZ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-5-17-6-3-4-10-7-12-11(8-13(10)17)9-15-14(18)16-12/h9-10,13H,2-8H2,1H3,(H,15,16,18)/t10-,13-/m1/s1.
What are the key properties of (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one?
(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one is sourced from PubChem (CID 70352501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).