1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide

C20H34N6O — CID 75098905

IUPAC1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide
SMILESCC=C(C)CN1CCc2nnc(C(C)NC(=O)C3CCN(C)CC3)n2CC1
InChIInChI=1S/C20H34N6O/c1-5-15(2)14-25-11-8-18-22-23-19(26(18)13-12-25)16(3)21-20(27)17-6-9-24(4)10-7-17/h5,16-17H,6-14H2,1-4H3,(H,21,27)
InChIKeyRWYCRDZOWREPOP-UHFFFAOYSA-N
MW374.53 g/mol
LogP1.62
Rot. Bonds5

About 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide

1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide (PubChem CID 75098905) has the molecular formula C20H34N6O and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide
PubChem CID75098905
Molecular FormulaC20H34N6O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC Name1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide
SMILESCC=C(C)CN1CCc2nnc(C(C)NC(=O)C3CCN(C)CC3)n2CC1
InChIInChI=1S/C20H34N6O/c1-5-15(2)14-25-11-8-18-22-23-19(26(18)13-12-25)16(3)21-20(27)17-6-9-24(4)10-7-17/h5,16-17H,6-14H2,1-4H3,(H,21,27)
InChIKeyRWYCRDZOWREPOP-UHFFFAOYSA-N
XLogP1.62
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide
CID 45248146
N-[(1S)-1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-4-carboxamide
CID 26347812
N-[(1R)-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
CID 26278034
N-[(1S)-1-[7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
CID 42238898
N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
CID 42461753
N-[(1S)-1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
CID 42425140
2-methyl-N-[(1R)-1-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42363438
4-(aminomethyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 79511671
N-[(1S)-1-[7-[(2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
CID 26279399
N-[(1S)-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxane-4-carboxamide
CID 42238941
N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide
CID 42212230
N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 75100367

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide (CID 75098905) is 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide is CC=C(C)CN1CCc2nnc(C(C)NC(=O)C3CCN(C)CC3)n2CC1.
What is the InChIKey of 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is RWYCRDZOWREPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O/c1-5-15(2)14-25-11-8-18-22-23-19(26(18)13-12-25)16(3)21-20(27)17-6-9-24(4)10-7-17/h5,16-17H,6-14H2,1-4H3,(H,21,27).
What are the key properties of 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide?
1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-[7-(2-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 75098905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).