N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide

C22H30N6O4 — CID 45241236

IUPACN-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
SMILESCOc1ncccc1C(=O)N1CCc2nnc(C(NC(=O)C3CCOC3)C(C)C)n2CC1
InChIInChI=1S/C22H30N6O4/c1-14(2)18(24-20(29)15-7-12-32-13-15)19-26-25-17-6-9-27(10-11-28(17)19)22(30)16-5-4-8-23-21(16)31-3/h4-5,8,14-15,18H,6-7,9-13H2,1-3H3,(H,24,29)
InChIKeyFIODKAYXKYATGW-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.23
Rot. Bonds6

About N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide

N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide (PubChem CID 45241236) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
PubChem CID45241236
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC NameN-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
SMILESCOc1ncccc1C(=O)N1CCc2nnc(C(NC(=O)C3CCOC3)C(C)C)n2CC1
InChIInChI=1S/C22H30N6O4/c1-14(2)18(24-20(29)15-7-12-32-13-15)19-26-25-17-6-9-27(10-11-28(17)19)22(30)16-5-4-8-23-21(16)31-3/h4-5,8,14-15,18H,6-7,9-13H2,1-3H3,(H,24,29)
InChIKeyFIODKAYXKYATGW-UHFFFAOYSA-N
XLogP1.23
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(1R)-1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 26341316
(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
CID 42362956
(3R)-N-[(1R)-1-[7-(1-benzofuran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42376529
N-[1-[7-(1-benzofuran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45221571
N-[2-methyl-1-[7-(oxolane-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45166451
(3S)-N-[(1S)-1-[7-[(Z)-2-fluoro-3-phenylprop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 25296177
N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45177117
(3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42342716
(3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
CID 26338842
N-[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]-2-methylpropyl]oxolane-3-carboxamide
CID 45211329
N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45174828
(2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
CID 126463021

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?
The IUPAC name of N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide (CID 45241236) is N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?
The canonical SMILES for N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide is COc1ncccc1C(=O)N1CCc2nnc(C(NC(=O)C3CCOC3)C(C)C)n2CC1.
What is the InChIKey of N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?
The InChIKey is FIODKAYXKYATGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-14(2)18(24-20(29)15-7-12-32-13-15)19-26-25-17-6-9-27(10-11-28(17)19)22(30)16-5-4-8-23-21(16)31-3/h4-5,8,14-15,18H,6-7,9-13H2,1-3H3,(H,24,29).
What are the key properties of N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?
N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide is sourced from PubChem (CID 45241236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).