4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one

C13H18IN3O — CID 137010515

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC[C@H]3CCCC[C@H]32)c1I
InChIInChI=1S/C13H18IN3O/c14-11-12(15-8-16-13(11)18)17-7-3-5-9-4-1-2-6-10(9)17/h8-10H,1-7H2,(H,15,16,18)/t9-,10-/m1/s1
InChIKeyAQVXONZSFYLVLL-NXEZZACHSA-N
MW359.21 g/mol
LogP2.53
Rot. Bonds1

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 137010515) has the molecular formula C13H18IN3O and a molecular weight of 359.21 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID137010515
Molecular FormulaC13H18IN3O
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC[C@H]3CCCC[C@H]32)c1I
InChIInChI=1S/C13H18IN3O/c14-11-12(15-8-16-13(11)18)17-7-3-5-9-4-1-2-6-10(9)17/h8-10H,1-7H2,(H,15,16,18)/t9-,10-/m1/s1
InChIKeyAQVXONZSFYLVLL-NXEZZACHSA-N
XLogP2.53
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 137010515) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC[C@H]3CCCC[C@H]32)c1I.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is AQVXONZSFYLVLL-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18IN3O/c14-11-12(15-8-16-13(11)18)17-7-3-5-9-4-1-2-6-10(9)17/h8-10H,1-7H2,(H,15,16,18)/t9-,10-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 359.21 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137010515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).