1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide

C21H28N6O — CID 95197148

IUPAC1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1cn(C)c2ccccc12)c1nnc2n1CCNCC2
InChIInChI=1S/C21H28N6O/c1-14(2)12-17(20-25-24-19-8-9-22-10-11-27(19)20)23-21(28)16-13-26(3)18-7-5-4-6-15(16)18/h4-7,13-14,17,22H,8-12H2,1-3H3,(H,23,28)/t17-/m1/s1
InChIKeyGKCOQMAPUACFSJ-QGZVFWFLSA-N
MW380.50 g/mol
LogP2.43
Rot. Bonds5

About 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide

1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide (PubChem CID 95197148) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide
PubChem CID95197148
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1cn(C)c2ccccc12)c1nnc2n1CCNCC2
InChIInChI=1S/C21H28N6O/c1-14(2)12-17(20-25-24-19-8-9-22-10-11-27(19)20)23-21(28)16-13-26(3)18-7-5-4-6-15(16)18/h4-7,13-14,17,22H,8-12H2,1-3H3,(H,23,28)/t17-/m1/s1
InChIKeyGKCOQMAPUACFSJ-QGZVFWFLSA-N
XLogP2.43
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide with MolForge

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Related Compounds

N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 95191679
N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-6-oxo-1H-pyridine-2-carboxamide
CID 95188594
2-amino-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]pyridine-4-carboxamide
CID 95212966
1-amino-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclopropane-1-carboxamide
CID 95215321
4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide
CID 98345937
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1,1-dioxothiane-4-carboxamide
CID 56706597
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 56704503
2-(3-methyl-1,2-oxazol-5-yl)-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 56718040
2-(3-methyl-1,2-oxazol-5-yl)-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 95219532
4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide
CID 95197728
methyl (2S)-2-[(1-methylindole-3-carbonyl)amino]propanoate
CID 47337364
1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]indole-3-carboxamide
CID 103741487

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide?
The IUPAC name of 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide (CID 95197148) is 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide is CC(C)C[C@@H](NC(=O)c1cn(C)c2ccccc12)c1nnc2n1CCNCC2.
What is the InChIKey of 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide?
The InChIKey is GKCOQMAPUACFSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N6O/c1-14(2)12-17(20-25-24-19-8-9-22-10-11-27(19)20)23-21(28)16-13-26(3)18-7-5-4-6-15(16)18/h4-7,13-14,17,22H,8-12H2,1-3H3,(H,23,28)/t17-/m1/s1.
What are the key properties of 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide?
1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide is sourced from PubChem (CID 95197148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).