[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone

C17H27N5O2 — CID 131685234

IUPAC[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
SMILESCC(C)N(C)Cc1nnc2n1CCCN(C(=O)C1[C@H]3COC[C@@H]13)C2
InChIInChI=1S/C17H27N5O2/c1-11(2)20(3)7-14-18-19-15-8-21(5-4-6-22(14)15)17(23)16-12-9-24-10-13(12)16/h11-13,16H,4-10H2,1-3H3/t12-,13+,16?
InChIKeyZULAIQCJMUVZEB-OCZCAGDBSA-N
MW333.44 g/mol
LogP0.74
Rot. Bonds4

About [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone

[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone (PubChem CID 131685234) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone.

Molecular Properties

Compound Name[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
PubChem CID131685234
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
SMILESCC(C)N(C)Cc1nnc2n1CCCN(C(=O)C1[C@H]3COC[C@@H]13)C2
InChIInChI=1S/C17H27N5O2/c1-11(2)20(3)7-14-18-19-15-8-21(5-4-6-22(14)15)17(23)16-12-9-24-10-13(12)16/h11-13,16H,4-10H2,1-3H3/t12-,13+,16?
InChIKeyZULAIQCJMUVZEB-OCZCAGDBSA-N
XLogP0.74
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone with MolForge

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Related Compounds

[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone
CID 131697357
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 131685313
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-hydroxy-N-methylpentanamide
CID 79204891
[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131689721
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-(methylamino)propanamide
CID 55096807
N-methyl-N-[[7-[(5-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841954
[3-[[methyl(propan-2-yl)amino]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-(oxolan-3-yl)methanone
CID 131697231
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyloxolane-3-carboxamide
CID 64892356
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbutanamide
CID 54872773
(2S,3S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylpentanamide
CID 61163593
tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
CID 63787812
(3S)-N,N-diethyl-1-[2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]acetyl]piperidine-3-carboxamide
CID 26329166

Frequently Asked Questions

What is the IUPAC name of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
The IUPAC name of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone (CID 131685234) is [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone.
What is the SMILES notation for [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
The canonical SMILES for [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone is CC(C)N(C)Cc1nnc2n1CCCN(C(=O)C1[C@H]3COC[C@@H]13)C2.
What is the InChIKey of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
The InChIKey is ZULAIQCJMUVZEB-OCZCAGDBSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-11(2)20(3)7-14-18-19-15-8-21(5-4-6-22(14)15)17(23)16-12-9-24-10-13(12)16/h11-13,16H,4-10H2,1-3H3/t12-,13+,16?.
What are the key properties of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone?
[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone has a molecular weight of 333.44 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone is sourced from PubChem (CID 131685234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).