N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide

C20H31N5O — CID 45189343

IUPACN-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESO=C(NCCc1nnc2n1CCN(CC1CC=CCC1)CC2)C1CCC1
InChIInChI=1S/C20H31N5O/c26-20(17-7-4-8-17)21-11-9-18-22-23-19-10-12-24(13-14-25(18)19)15-16-5-2-1-3-6-16/h1-2,16-17H,3-15H2,(H,21,26)
InChIKeyYXNLRAHCWWFOHC-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.95
Rot. Bonds6

About N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide

N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (PubChem CID 45189343) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
PubChem CID45189343
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC NameN-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESO=C(NCCc1nnc2n1CCN(CC1CC=CCC1)CC2)C1CCC1
InChIInChI=1S/C20H31N5O/c26-20(17-7-4-8-17)21-11-9-18-22-23-19-10-12-24(13-14-25(18)19)15-16-5-2-1-3-6-16/h1-2,16-17H,3-15H2,(H,21,26)
InChIKeyYXNLRAHCWWFOHC-UHFFFAOYSA-N
XLogP1.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (CID 45189343) is N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is O=C(NCCc1nnc2n1CCN(CC1CC=CCC1)CC2)C1CCC1.
What is the InChIKey of N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is YXNLRAHCWWFOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c26-20(17-7-4-8-17)21-11-9-18-22-23-19-10-12-24(13-14-25(18)19)15-16-5-2-1-3-6-16/h1-2,16-17H,3-15H2,(H,21,26).
What are the key properties of N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 357.50 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 45189343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).