(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride

C7H14ClN3O — CID 154847327

IUPAC(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride
SMILESCl.O=C1NC[C@@H]2CNCC[C@H]2N1
InChIInChI=1S/C7H13N3O.ClH/c11-7-9-4-5-3-8-2-1-6(5)10-7;/h5-6,8H,1-4H2,(H2,9,10,11);1H/t5-,6+;/m0./s1
InChIKeyNXXVGKNTXAWTML-RIHPBJNCSA-N
MW191.66 g/mol
LogP-0.30
Rot. Bonds

About (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride

(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride (PubChem CID 154847327) has the molecular formula C7H14ClN3O and a molecular weight of 191.66 g/mol. Its IUPAC name is (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride
PubChem CID154847327
Molecular FormulaC7H14ClN3O
Molecular Weight191.66 g/mol
Exact Mass191.08
IUPAC Name(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride
SMILESCl.O=C1NC[C@@H]2CNCC[C@H]2N1
InChIInChI=1S/C7H13N3O.ClH/c11-7-9-4-5-3-8-2-1-6(5)10-7;/h5-6,8H,1-4H2,(H2,9,10,11);1H/t5-,6+;/m0./s1
InChIKeyNXXVGKNTXAWTML-RIHPBJNCSA-N
XLogP-0.30
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride?
The IUPAC name of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride (CID 154847327) is (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride is Cl.O=C1NC[C@@H]2CNCC[C@H]2N1.
What is the InChIKey of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride?
The InChIKey is NXXVGKNTXAWTML-RIHPBJNCSA-N. The full InChI is InChI=1S/C7H13N3O.ClH/c11-7-9-4-5-3-8-2-1-6(5)10-7;/h5-6,8H,1-4H2,(H2,9,10,11);1H/t5-,6+;/m0./s1.
What are the key properties of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride?
(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of -0.30, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[4,3-d]pyrimidin-2-one;hydrochloride is sourced from PubChem (CID 154847327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).