N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide

C22H38N6O2 — CID 45174019

IUPACN-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
SMILESCC(C)CC(NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)C1CCCCC1)CC2
InChIInChI=1S/C22H38N6O2/c1-16(2)14-18(23-20(29)15-26(3)4)21-25-24-19-10-11-27(12-13-28(19)21)22(30)17-8-6-5-7-9-17/h16-18H,5-15H2,1-4H3,(H,23,29)
InChIKeyNGGKGPYUWQDKNK-UHFFFAOYSA-N
MW418.59 g/mol
LogP2.01
Rot. Bonds7

About N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide

N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide (PubChem CID 45174019) has the molecular formula C22H38N6O2 and a molecular weight of 418.59 g/mol. Its IUPAC name is N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
PubChem CID45174019
Molecular FormulaC22H38N6O2
Molecular Weight418.59 g/mol
Exact Mass418.31
IUPAC NameN-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
SMILESCC(C)CC(NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)C1CCCCC1)CC2
InChIInChI=1S/C22H38N6O2/c1-16(2)14-18(23-20(29)15-26(3)4)21-25-24-19-10-11-27(12-13-28(19)21)22(30)17-8-6-5-7-9-17/h16-18H,5-15H2,1-4H3,(H,23,29)
InChIKeyNGGKGPYUWQDKNK-UHFFFAOYSA-N
XLogP2.01
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide (CID 45174019) is N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide is CC(C)CC(NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)C1CCCCC1)CC2.
What is the InChIKey of N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
The InChIKey is NGGKGPYUWQDKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O2/c1-16(2)14-18(23-20(29)15-26(3)4)21-25-24-19-10-11-27(12-13-28(19)21)22(30)17-8-6-5-7-9-17/h16-18H,5-15H2,1-4H3,(H,23,29).
What are the key properties of N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide?
N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide has a molecular weight of 418.59 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(cyclohexanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 45174019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).