cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone

C16H20N4O — CID 90628304

IUPACcyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)C1CCCC1)C3
InChIInChI=1S/C16H20N4O/c1-11-8-15-17-9-13-10-19(7-6-14(13)20(15)18-11)16(21)12-4-2-3-5-12/h8-9,12H,2-7,10H2,1H3
InChIKeyHGMVTBSAUAZBMP-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.11
Rot. Bonds1

About cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone

cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone (PubChem CID 90628304) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone.

Molecular Properties

Compound Namecyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
PubChem CID90628304
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Namecyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)C1CCCC1)C3
InChIInChI=1S/C16H20N4O/c1-11-8-15-17-9-13-10-19(7-6-14(13)20(15)18-11)16(21)12-4-2-3-5-12/h8-9,12H,2-7,10H2,1H3
InChIKeyHGMVTBSAUAZBMP-UHFFFAOYSA-N
XLogP2.11
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
CID 90628278
1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628173
(3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628348
1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-pyridin-4-ylsulfanylethanone
CID 90628277
(4-butoxyphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628189
[5-(2-methoxyphenyl)pyrazolidin-3-yl]-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 133108597
N-(2,3-dimethoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxamide
CID 90628412
3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628239
3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628257
3-(3-bromo-4-methoxyphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 73168938
3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one
CID 73168966
2,5-dimethyl-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide
CID 90628205

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The IUPAC name of cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone (CID 90628304) is cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone.
What is the SMILES notation for cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The canonical SMILES for cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone is Cc1cc2ncc3c(n2n1)CCN(C(=O)C1CCCC1)C3.
What is the InChIKey of cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The InChIKey is HGMVTBSAUAZBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-11-8-15-17-9-13-10-19(7-6-14(13)20(15)18-11)16(21)12-4-2-3-5-12/h8-9,12H,2-7,10H2,1H3.
What are the key properties of cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone has a molecular weight of 284.36 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone is sourced from PubChem (CID 90628304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).