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

C14H23Cl2N3O — CID 18596519

IUPAC(5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride
SMILESCCCN1CCC[C@H]2Cc3[nH]c(=O)ncc3C[C@@H]21.Cl.Cl
InChIInChI=1S/C14H21N3O.2ClH/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);2*1H/t10-,13-;;/m0../s1
InChIKeyHNRHJJMJDZDBSZ-LWCZFAHISA-N
MW320.26 g/mol
LogP2.20
Rot. Bonds2

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

(5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride (PubChem CID 18596519) has the molecular formula C14H23Cl2N3O and a molecular weight of 320.26 g/mol. Its IUPAC name is (5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride.

Molecular Properties

Compound Name(5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride
PubChem CID18596519
Molecular FormulaC14H23Cl2N3O
Molecular Weight320.26 g/mol
Exact Mass319.12
IUPAC Name(5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride
SMILESCCCN1CCC[C@H]2Cc3[nH]c(=O)ncc3C[C@@H]21.Cl.Cl
InChIInChI=1S/C14H21N3O.2ClH/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);2*1H/t10-,13-;;/m0../s1
InChIKeyHNRHJJMJDZDBSZ-LWCZFAHISA-N
XLogP2.20
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride?
The IUPAC name of (5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride (CID 18596519) is (5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride.
What is the SMILES notation for (5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride?
The canonical SMILES for (5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride is CCCN1CCC[C@H]2Cc3[nH]c(=O)ncc3C[C@@H]21.Cl.Cl.
What is the InChIKey of (5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride?
The InChIKey is HNRHJJMJDZDBSZ-LWCZFAHISA-N. The full InChI is InChI=1S/C14H21N3O.2ClH/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);2*1H/t10-,13-;;/m0../s1.
What are the key properties of (5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride?
(5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride has a molecular weight of 320.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-2-one;dihydrochloride is sourced from PubChem (CID 18596519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).