1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide

C22H26N8O3 — CID 137052835

IUPAC1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCOC1CN(Cc2cc3n(n2)CC[C@H](NC(=O)c2ncn(Cc4ccccc4)n2)C(=O)N3)C1
InChIInChI=1S/C22H26N8O3/c1-33-17-12-28(13-17)11-16-9-19-25-21(31)18(7-8-30(19)26-16)24-22(32)20-23-14-29(27-20)10-15-5-3-2-4-6-15/h2-6,9,14,17-18H,7-8,10-13H2,1H3,(H,24,32)(H,25,31)/t18-/m0/s1
InChIKeyHQRQFBXMKOUOPL-SFHVURJKSA-N
MW450.50 g/mol
LogP0.49
Rot. Bonds7

About 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide

1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 137052835) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
PubChem CID137052835
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCOC1CN(Cc2cc3n(n2)CC[C@H](NC(=O)c2ncn(Cc4ccccc4)n2)C(=O)N3)C1
InChIInChI=1S/C22H26N8O3/c1-33-17-12-28(13-17)11-16-9-19-25-21(31)18(7-8-30(19)26-16)24-22(32)20-23-14-29(27-20)10-15-5-3-2-4-6-15/h2-6,9,14,17-18H,7-8,10-13H2,1H3,(H,24,32)(H,25,31)/t18-/m0/s1
InChIKeyHQRQFBXMKOUOPL-SFHVURJKSA-N
XLogP0.49
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

bis(1-benzyl-N-[(6S)-2-(1-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide);methane
CID 157377602
3-[(6S)-6-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-2-yl]azetidine-1-carboxylic acid
CID 175813156
1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952081
1-benzyl-N-[2-(2-ethoxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;buta-1,3-diene
CID 145225470
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 155678119
1-benzyl-N-[(3R)-5-methyl-4-oxo-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952003
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 155357360
1-(cyclobutylmethyl)-N-(2-cyclopropyl-5-cyclopropylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl)-1,2,4-triazole-3-carboxamide
CID 163950155
1-benzyl-N-[(3R)-8-[cyclopentyl(methyl)amino]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168951838
methyl 1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carboxylate
CID 71076330

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide (CID 137052835) is 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide is COC1CN(Cc2cc3n(n2)CC[C@H](NC(=O)c2ncn(Cc4ccccc4)n2)C(=O)N3)C1.
What is the InChIKey of 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is HQRQFBXMKOUOPL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-33-17-12-28(13-17)11-16-9-19-25-21(31)18(7-8-30(19)26-16)24-22(32)20-23-14-29(27-20)10-15-5-3-2-4-6-15/h2-6,9,14,17-18H,7-8,10-13H2,1H3,(H,24,32)(H,25,31)/t18-/m0/s1.
What are the key properties of 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(6S)-2-[(3-methoxyazetidin-1-yl)methyl]-5-oxo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137052835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).