4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one

C14H21N5O — CID 176926438

IUPAC4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one
SMILESCc1nc(C(C)C)c2c(n1)N1CCNCC1CC(=O)N2
InChIInChI=1S/C14H21N5O/c1-8(2)12-13-14(17-9(3)16-12)19-5-4-15-7-10(19)6-11(20)18-13/h8,10,15H,4-7H2,1-3H3,(H,18,20)
InChIKeyRGHXWCADFGYRON-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.03
Rot. Bonds1

About 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one

4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one (PubChem CID 176926438) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one
PubChem CID176926438
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one
SMILESCc1nc(C(C)C)c2c(n1)N1CCNCC1CC(=O)N2
InChIInChI=1S/C14H21N5O/c1-8(2)12-13-14(17-9(3)16-12)19-5-4-15-7-10(19)6-11(20)18-13/h8,10,15H,4-7H2,1-3H3,(H,18,20)
InChIKeyRGHXWCADFGYRON-UHFFFAOYSA-N
XLogP1.03
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one with MolForge

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Related Compounds

ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 176926717
8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 53240726
4-ethyl-2-propan-2-yl-5,6a,7,8,9,10-hexahydropyrazino[2,1-h]pteridin-6-one
CID 176926942
4-methyl-3-propan-2-yl-2,6,7,8,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 176926920
10-[(1S)-1-phenylethoxy]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 67248078
(4aR)-10-[(2R)-1-phenylpropan-2-yl]oxy-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 66769854
1-(azetidin-3-yl)piperazin-2-one
CID 163241212
1-(4,4-dimethylcyclohexyl)piperazin-2-one;hydrochloride
CID 67112219
4-methyl-13-oxa-1,3,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 81137688
2-(2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;hydrochloride
CID 86811793
1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-one
CID 22980195
6-methyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
CID 79966197

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one?
The IUPAC name of 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one (CID 176926438) is 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one.
What is the SMILES notation for 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one?
The canonical SMILES for 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one is Cc1nc(C(C)C)c2c(n1)N1CCNCC1CC(=O)N2.
What is the InChIKey of 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one?
The InChIKey is RGHXWCADFGYRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-8(2)12-13-14(17-9(3)16-12)19-5-4-15-7-10(19)6-11(20)18-13/h8,10,15H,4-7H2,1-3H3,(H,18,20).
What are the key properties of 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one?
4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one has a molecular weight of 275.36 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-9-one is sourced from PubChem (CID 176926438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).