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

C23H40N6O2 — CID 45174359

IUPACN-[1-[7-(2-cyclohexylacetyl)-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)CC1CCCCC1)CC2
InChIInChI=1S/C23H40N6O2/c1-17(2)14-19(24-21(30)16-27(3)4)23-26-25-20-10-11-28(12-13-29(20)23)22(31)15-18-8-6-5-7-9-18/h17-19H,5-16H2,1-4H3,(H,24,30)
InChIKeyAFFPSMWMPQKTRS-UHFFFAOYSA-N
MW432.61 g/mol
LogP2.40
Rot. Bonds8

About N-[1-[7-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide (PubChem CID 45174359) has the molecular formula C23H40N6O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[1-[7-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
PubChem CID45174359
Molecular FormulaC23H40N6O2
Molecular Weight432.61 g/mol
Exact Mass432.32
IUPAC NameN-[1-[7-(2-cyclohexylacetyl)-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)CC1CCCCC1)CC2
InChIInChI=1S/C23H40N6O2/c1-17(2)14-19(24-21(30)16-27(3)4)23-26-25-20-10-11-28(12-13-29(20)23)22(31)15-18-8-6-5-7-9-18/h17-19H,5-16H2,1-4H3,(H,24,30)
InChIKeyAFFPSMWMPQKTRS-UHFFFAOYSA-N
XLogP2.40
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[7-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide (CID 45174359) is N-[1-[7-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-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)CC1CCCCC1)CC2.
What is the InChIKey of N-[1-[7-(2-cyclohexylacetyl)-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 AFFPSMWMPQKTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O2/c1-17(2)14-19(24-21(30)16-27(3)4)23-26-25-20-10-11-28(12-13-29(20)23)22(31)15-18-8-6-5-7-9-18/h17-19H,5-16H2,1-4H3,(H,24,30).
What are the key properties of N-[1-[7-(2-cyclohexylacetyl)-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-(2-cyclohexylacetyl)-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 432.61 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(2-cyclohexylacetyl)-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 45174359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).