N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide

C16H21N3O — CID 59145848

IUPACN-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide
SMILESCC(=O)NCCC1CCc2ccn3nc(C)c(C)c3c21
InChIInChI=1S/C16H21N3O/c1-10-11(2)18-19-9-7-14-5-4-13(15(14)16(10)19)6-8-17-12(3)20/h7,9,13H,4-6,8H2,1-3H3,(H,17,20)
InChIKeyKIOWDCBZQWXMMN-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.51
Rot. Bonds3

About N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide

N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide (PubChem CID 59145848) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide
PubChem CID59145848
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide
SMILESCC(=O)NCCC1CCc2ccn3nc(C)c(C)c3c21
InChIInChI=1S/C16H21N3O/c1-10-11(2)18-19-9-7-14-5-4-13(15(14)16(10)19)6-8-17-12(3)20/h7,9,13H,4-6,8H2,1-3H3,(H,17,20)
InChIKeyKIOWDCBZQWXMMN-UHFFFAOYSA-N
XLogP2.51
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
CID 132186817
N-[2-(2-methyl-2,6,7,8-tetrahydrocyclopenta[e] indazol-8-yl)ethyl]propanamide
CID 25024912
N-[2-(2-methyl-8,9-dihydro-7H-cyclopenta[c]pyrazolo[1,5-a]pyridin-9-yl)ethyl]propanamide
CID 25025104
N-[2-(2-methyl-2,6,7,8-tetrahydrocyclopenta[e]indazol-8-yl)ethyl]acetamide
CID 59145872
N-[2-(2-methyl-8,9-dihydro-7H-cyclopenta[c]pyrazolo[1,5-a]pyridin-9-yl)ethyl]acetamide
CID 59145922
(E)-N-hydroxy-3-[4-[[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 44205087
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-phenylprop-2-enamide
CID 125487493
6-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propylpyridazin-3-one
CID 10544406
N-(pyridin-2-ylmethyl)-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309885
(E)-N-hydroxy-3-[4-[(2-pyrazolo[1,5-a]pyridin-3-ylethylamino)methyl]phenyl]prop-2-enamide
CID 53364354
(E)-3-[4-[[2-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 53364355
(E)-N-methyl-3-[3-(1-methylindazol-5-yl)-4-pyridinyl]prop-2-enamide
CID 164612044

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide (CID 59145848) is N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide is CC(=O)NCCC1CCc2ccn3nc(C)c(C)c3c21.
What is the InChIKey of N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide?
The InChIKey is KIOWDCBZQWXMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-10-11(2)18-19-9-7-14-5-4-13(15(14)16(10)19)6-8-17-12(3)20/h7,9,13H,4-6,8H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide?
N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide has a molecular weight of 271.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]acetamide is sourced from PubChem (CID 59145848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).