1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one

C16H21N5O — CID 122473470

IUPAC1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cc2c3c(ncn3C)c(N)nc2n1CC
InChIInChI=1S/C16H21N5O/c1-5-9(3)14(22)11-7-10-13-12(18-8-20(13)4)15(17)19-16(10)21(11)6-2/h7-9H,5-6H2,1-4H3,(H2,17,19)
InChIKeyNSAYUXAPXZWHRZ-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.75
Rot. Bonds4

About 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one

1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one (PubChem CID 122473470) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one
PubChem CID122473470
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1cc2c3c(ncn3C)c(N)nc2n1CC
InChIInChI=1S/C16H21N5O/c1-5-9(3)14(22)11-7-10-13-12(18-8-20(13)4)15(17)19-16(10)21(11)6-2/h7-9H,5-6H2,1-4H3,(H2,17,19)
InChIKeyNSAYUXAPXZWHRZ-UHFFFAOYSA-N
XLogP2.75
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one (CID 122473470) is 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one is CCC(C)C(=O)c1cc2c3c(ncn3C)c(N)nc2n1CC.
What is the InChIKey of 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one?
The InChIKey is NSAYUXAPXZWHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-5-9(3)14(22)11-7-10-13-12(18-8-20(13)4)15(17)19-16(10)21(11)6-2/h7-9H,5-6H2,1-4H3,(H2,17,19).
What are the key properties of 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one?
1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one has a molecular weight of 299.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)-2-methylbutan-1-one is sourced from PubChem (CID 122473470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).