4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate

C14H17N3O2 — CID 140765297

IUPAC4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate
SMILESO=C(ON1CCCC2NC=NCC21)c1ccccc1
InChIInChI=1S/C14H17N3O2/c18-14(11-5-2-1-3-6-11)19-17-8-4-7-12-13(17)9-15-10-16-12/h1-3,5-6,10,12-13H,4,7-9H2,(H,15,16)
InChIKeyLDSYVZNBZFCRBV-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.22
Rot. Bonds2

About 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate

4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate (PubChem CID 140765297) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate.

Molecular Properties

Compound Name4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate
PubChem CID140765297
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate
SMILESO=C(ON1CCCC2NC=NCC21)c1ccccc1
InChIInChI=1S/C14H17N3O2/c18-14(11-5-2-1-3-6-11)19-17-8-4-7-12-13(17)9-15-10-16-12/h1-3,5-6,10,12-13H,4,7-9H2,(H,15,16)
InChIKeyLDSYVZNBZFCRBV-UHFFFAOYSA-N
XLogP1.22
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-carbamoylpyrrolidin-1-yl) benzoate
CID 126553018
[2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate
CID 163833096
[2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate
CID 86621655
[(2R)-2-(5-fluoro-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244423
[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244455
[(1R)-1-cyclopropyl-2-oxoethyl] benzoate
CID 125472330
[(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 156821019
[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate
CID 156821027
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid
CID 163740867
[(7S)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl] benzoate
CID 139297112
(4-oxo-1,2-dihydroquinazolin-3-yl) benzoate
CID 15365759

Frequently Asked Questions

What is the IUPAC name of 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate?
The IUPAC name of 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate (CID 140765297) is 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate.
What is the SMILES notation for 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate?
The canonical SMILES for 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate is O=C(ON1CCCC2NC=NCC21)c1ccccc1.
What is the InChIKey of 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate?
The InChIKey is LDSYVZNBZFCRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-14(11-5-2-1-3-6-11)19-17-8-4-7-12-13(17)9-15-10-16-12/h1-3,5-6,10,12-13H,4,7-9H2,(H,15,16).
What are the key properties of 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate?
4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate has a molecular weight of 259.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate is sourced from PubChem (CID 140765297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).