3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide

C21H28N6O — CID 167668113

IUPAC3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide
SMILESC=C(CNC(=O)CCc1c[nH]c2ncc3nc(C4CCCCC4)cn3c12)NC
InChIInChI=1S/C21H28N6O/c1-14(22-2)10-23-19(28)9-8-16-11-24-21-20(16)27-13-17(26-18(27)12-25-21)15-6-4-3-5-7-15/h11-13,15,22,24H,1,3-10H2,2H3,(H,23,28)
InChIKeyVYGZGYZVDDZZRE-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.04
Rot. Bonds7

About 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide

3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide (PubChem CID 167668113) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide.

Molecular Properties

Compound Name3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide
PubChem CID167668113
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide
SMILESC=C(CNC(=O)CCc1c[nH]c2ncc3nc(C4CCCCC4)cn3c12)NC
InChIInChI=1S/C21H28N6O/c1-14(22-2)10-23-19(28)9-8-16-11-24-21-20(16)27-13-17(26-18(27)12-25-21)15-6-4-3-5-7-15/h11-13,15,22,24H,1,3-10H2,2H3,(H,23,28)
InChIKeyVYGZGYZVDDZZRE-UHFFFAOYSA-N
XLogP3.04
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide with MolForge

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Related Compounds

1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one
CID 167605505
1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one
CID 167605504
2-cyclohexyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 144855513
N-(2-amino-2-oxoethyl)-3-[6-(1-methylpiperidin-3-yl)-2-pyridinyl]propanamide
CID 110258164
N-[2-(4-cyclohexyl-1,3-thiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 120704485
4-(4-cyclopentyl-1-methylimidazol-2-yl)butanoic acid
CID 84699542
3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 167636234
N-[(6-cyclohexyl-2-pyridinyl)methyl]-2-methylpropanamide
CID 171593679
3-(6-cyclopentylimidazo[2,1-b][1,3]thiazol-3-yl)propanoic acid
CID 113449070
N-(2-cyclohexylethyl)-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 67125149
N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 77087696
5-cycloheptyl-7-ethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167205842

Frequently Asked Questions

What is the IUPAC name of 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide?
The IUPAC name of 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide (CID 167668113) is 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide.
What is the SMILES notation for 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide?
The canonical SMILES for 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide is C=C(CNC(=O)CCc1c[nH]c2ncc3nc(C4CCCCC4)cn3c12)NC.
What is the InChIKey of 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide?
The InChIKey is VYGZGYZVDDZZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-14(22-2)10-23-19(28)9-8-16-11-24-21-20(16)27-13-17(26-18(27)12-25-21)15-6-4-3-5-7-15/h11-13,15,22,24H,1,3-10H2,2H3,(H,23,28).
What are the key properties of 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide?
3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide has a molecular weight of 380.50 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide is sourced from PubChem (CID 167668113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).