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

C41H50N14O6 — CID 157377602

IUPACbis(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
SMILESC.CC(O)c1cc2n(n1)CC[C@H](NC(=O)c1ncn(Cc3ccccc3)n1)C(=O)N2C.CC(O)c1cc2n(n1)CC[C@H](NC(=O)c1ncn(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/2C20H23N7O3.CH4/c2*1-13(28)16-10-17-25(2)20(30)15(8-9-27(17)23-16)22-19(29)18-21-12-26(24-18)11-14-6-4-3-5-7-14;/h2*3-7,10,12-13,15,28H,8-9,11H2,1-2H3,(H,22,29);1H4/t2*13?,15-;/m00./s1
InChIKeyBKMPBIYKTPRQEU-MWVHCQAOSA-N
MW834.94 g/mol
LogP2.12
Rot. Bonds10

About 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

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 (PubChem CID 157377602) has the molecular formula C41H50N14O6 and a molecular weight of 834.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID157377602
Molecular FormulaC41H50N14O6
Molecular Weight834.94 g/mol
Exact Mass834.40
IUPAC Namebis(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
SMILESC.CC(O)c1cc2n(n1)CC[C@H](NC(=O)c1ncn(Cc3ccccc3)n1)C(=O)N2C.CC(O)c1cc2n(n1)CC[C@H](NC(=O)c1ncn(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/2C20H23N7O3.CH4/c2*1-13(28)16-10-17-25(2)20(30)15(8-9-27(17)23-16)22-19(29)18-21-12-26(24-18)11-14-6-4-3-5-7-14;/h2*3-7,10,12-13,15,28H,8-9,11H2,1-2H3,(H,22,29);1H4/t2*13?,15-;/m00./s1
InChIKeyBKMPBIYKTPRQEU-MWVHCQAOSA-N
XLogP2.12
TPSA236.34 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.94
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Related Compounds

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-[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
1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 159602620
1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 155480480
6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one
CID 160980101
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
1-benzyl-N-[7-[3-(cyclopropylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146225975
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
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
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-[(6S)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-2-methyl-3H-1,2,4-triazole-3-carboxamide
CID 155480529

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(O)c1cc2n(n1)CC[C@H](NC(=O)c1ncn(Cc3ccccc3)n1)C(=O)N2C.CC(O)c1cc2n(n1)CC[C@H](NC(=O)c1ncn(Cc3ccccc3)n1)C(=O)N2C.
What is the InChIKey of 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?
The InChIKey is BKMPBIYKTPRQEU-MWVHCQAOSA-N. The full InChI is InChI=1S/2C20H23N7O3.CH4/c2*1-13(28)16-10-17-25(2)20(30)15(8-9-27(17)23-16)22-19(29)18-21-12-26(24-18)11-14-6-4-3-5-7-14;/h2*3-7,10,12-13,15,28H,8-9,11H2,1-2H3,(H,22,29);1H4/t2*13?,15-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 834.94 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157377602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).