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

C21H34N6O2 — CID 45176604

IUPACN-[1-[7-(cyclopentene-1-carbonyl)-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)C1=CCCC1)CC2
InChIInChI=1S/C21H34N6O2/c1-15(2)13-17(22-19(28)14-25(3)4)20-24-23-18-9-10-26(11-12-27(18)20)21(29)16-7-5-6-8-16/h7,15,17H,5-6,8-14H2,1-4H3,(H,22,28)
InChIKeyMUXPBLDGLVJKAX-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.54
Rot. Bonds7

About N-[1-[7-(cyclopentene-1-carbonyl)-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-(cyclopentene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide (PubChem CID 45176604) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[1-[7-(cyclopentene-1-carbonyl)-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-(cyclopentene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
PubChem CID45176604
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC NameN-[1-[7-(cyclopentene-1-carbonyl)-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)C1=CCCC1)CC2
InChIInChI=1S/C21H34N6O2/c1-15(2)13-17(22-19(28)14-25(3)4)20-24-23-18-9-10-26(11-12-27(18)20)21(29)16-7-5-6-8-16/h7,15,17H,5-6,8-14H2,1-4H3,(H,22,28)
InChIKeyMUXPBLDGLVJKAX-UHFFFAOYSA-N
XLogP1.54
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[7-(cyclopentene-1-carbonyl)-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-(cyclopentene-1-carbonyl)-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-(cyclopentene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide (CID 45176604) is N-[1-[7-(cyclopentene-1-carbonyl)-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-(cyclopentene-1-carbonyl)-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-(cyclopentene-1-carbonyl)-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)C1=CCCC1)CC2.
What is the InChIKey of N-[1-[7-(cyclopentene-1-carbonyl)-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 MUXPBLDGLVJKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-15(2)13-17(22-19(28)14-25(3)4)20-24-23-18-9-10-26(11-12-27(18)20)21(29)16-7-5-6-8-16/h7,15,17H,5-6,8-14H2,1-4H3,(H,22,28).
What are the key properties of N-[1-[7-(cyclopentene-1-carbonyl)-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-(cyclopentene-1-carbonyl)-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 402.54 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(cyclopentene-1-carbonyl)-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 45176604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).