(1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one

C14H15N5O — CID 164692146

IUPAC(1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
SMILESC[C@H]1C(=O)N2CCC[C@H]2c2nnc(-c3cccnc3)n21
InChIInChI=1S/C14H15N5O/c1-9-14(20)18-7-3-5-11(18)13-17-16-12(19(9)13)10-4-2-6-15-8-10/h2,4,6,8-9,11H,3,5,7H2,1H3/t9-,11-/m0/s1
InChIKeyHHIDVTDNPSKDIH-ONGXEEELSA-N
MW269.31 g/mol
LogP1.58
Rot. Bonds1

About (1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one

(1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one (PubChem CID 164692146) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is (1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
PubChem CID164692146
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name(1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
SMILESC[C@H]1C(=O)N2CCC[C@H]2c2nnc(-c3cccnc3)n21
InChIInChI=1S/C14H15N5O/c1-9-14(20)18-7-3-5-11(18)13-17-16-12(19(9)13)10-4-2-6-15-8-10/h2,4,6,8-9,11H,3,5,7H2,1H3/t9-,11-/m0/s1
InChIKeyHHIDVTDNPSKDIH-ONGXEEELSA-N
XLogP1.58
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,7S)-7-methyl-5-pyridin-4-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163313332
(1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163308414
(1R,7S)-5-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163311098
(1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163305333
7-cyclopropyl-5-methyl-3-pyridin-3-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163315390
(1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163312608
N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide
CID 163316011
(1S,7S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163310004
8-methyl-3-pyridin-3-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586991
(5S)-7-[(4-methoxyphenyl)methyl]-5-methyl-3-pyridin-3-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163318084
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
8-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 117158067

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The IUPAC name of (1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one (CID 164692146) is (1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one.
What is the SMILES notation for (1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The canonical SMILES for (1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one is C[C@H]1C(=O)N2CCC[C@H]2c2nnc(-c3cccnc3)n21.
What is the InChIKey of (1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The InChIKey is HHIDVTDNPSKDIH-ONGXEEELSA-N. The full InChI is InChI=1S/C14H15N5O/c1-9-14(20)18-7-3-5-11(18)13-17-16-12(19(9)13)10-4-2-6-15-8-10/h2,4,6,8-9,11H,3,5,7H2,1H3/t9-,11-/m0/s1.
What are the key properties of (1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
(1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one has a molecular weight of 269.31 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one is sourced from PubChem (CID 164692146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).