[4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone

C19H32N6O2 — CID 91776199

IUPAC[4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESCOCCn1c(CN2CCCN(C(=O)C3CC3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C19H32N6O2/c1-27-10-9-25-17(21-22-18(25)15-11-16(20)12-15)13-23-5-2-6-24(8-7-23)19(26)14-3-4-14/h14-16H,2-13,20H2,1H3
InChIKeyYJDAOSKBBIJTQJ-UHFFFAOYSA-N
MW376.51 g/mol
LogP0.57
Rot. Bonds7

About [4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone

[4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 91776199) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is [4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID91776199
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name[4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESCOCCn1c(CN2CCCN(C(=O)C3CC3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C19H32N6O2/c1-27-10-9-25-17(21-22-18(25)15-11-16(20)12-15)13-23-5-2-6-24(8-7-23)19(26)14-3-4-14/h14-16H,2-13,20H2,1H3
InChIKeyYJDAOSKBBIJTQJ-UHFFFAOYSA-N
XLogP0.57
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-{[5-(cis-3-aminocyclobutyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-ethylpyrazin-2(1H)-one
CID 91760477
2-{[5-(trans-3-aminocyclobutyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 91794321
[(8R)-3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone
CID 129543971
[(8S)-3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone
CID 129543972
[3-(Cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone
CID 131694960
2-methoxy-N-[3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 45184939
N-[1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
CID 45185360
4-{[5-(trans-3-aminocyclobutyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-cyclopentylpiperazin-2-one
CID 91784199
N-{trans-3-[4-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}-1-methylcyclopropanecarboxamide
CID 91761447
trans-3-[5-(azepan-1-ylmethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91763862
4-{[5-(trans-3-aminocyclobutyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
CID 91764403
1-{[5-(cis-3-aminocyclobutyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methyl-1,4-diazepan-5-one
CID 91765527

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 91776199) is [4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone is COCCn1c(CN2CCCN(C(=O)C3CC3)CC2)nnc1C1CC(N)C1.
What is the InChIKey of [4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is YJDAOSKBBIJTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-27-10-9-25-17(21-22-18(25)15-11-16(20)12-15)13-23-5-2-6-24(8-7-23)19(26)14-3-4-14/h14-16H,2-13,20H2,1H3.
What are the key properties of [4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 376.51 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 91776199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).