2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide

C20H34N6O2 — CID 45179723

IUPAC2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
SMILESC=CCCC(=O)N1CCc2nnc(C(CC(C)C)NC(=O)CN(C)C)n2CC1
InChIInChI=1S/C20H34N6O2/c1-6-7-8-19(28)25-10-9-17-22-23-20(26(17)12-11-25)16(13-15(2)3)21-18(27)14-24(4)5/h6,15-16H,1,7-14H2,2-5H3,(H,21,27)
InChIKeyTUIAOJVZBXNQAA-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.39
Rot. Bonds9

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

2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide (PubChem CID 45179723) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
PubChem CID45179723
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
SMILESC=CCCC(=O)N1CCc2nnc(C(CC(C)C)NC(=O)CN(C)C)n2CC1
InChIInChI=1S/C20H34N6O2/c1-6-7-8-19(28)25-10-9-17-22-23-20(26(17)12-11-25)16(13-15(2)3)21-18(27)14-24(4)5/h6,15-16H,1,7-14H2,2-5H3,(H,21,27)
InChIKeyTUIAOJVZBXNQAA-UHFFFAOYSA-N
XLogP1.39
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide (CID 45179723) is 2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide is C=CCCC(=O)N1CCc2nnc(C(CC(C)C)NC(=O)CN(C)C)n2CC1.
What is the InChIKey of 2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide?
The InChIKey is TUIAOJVZBXNQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2/c1-6-7-8-19(28)25-10-9-17-22-23-20(26(17)12-11-25)16(13-15(2)3)21-18(27)14-24(4)5/h6,15-16H,1,7-14H2,2-5H3,(H,21,27).
What are the key properties of 2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide?
2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide has a molecular weight of 390.53 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-methyl-1-(7-pent-4-enoyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide is sourced from PubChem (CID 45179723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).