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

C24H39N5O — CID 42464306

IUPACN-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESCC1=C(CCN2CCc3nnc(CCNC(=O)C4CCC4)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C24H39N5O/c1-18-6-5-12-24(2,3)20(18)10-14-28-15-11-22-27-26-21(29(22)17-16-28)9-13-25-23(30)19-7-4-8-19/h19H,4-17H2,1-3H3,(H,25,30)
InChIKeyCJSOHVOLQJZLEQ-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.51
Rot. Bonds7

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

N-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (PubChem CID 42464306) has the molecular formula C24H39N5O and a molecular weight of 413.61 g/mol. Its IUPAC name is N-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
PubChem CID42464306
Molecular FormulaC24H39N5O
Molecular Weight413.61 g/mol
Exact Mass413.32
IUPAC NameN-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
SMILESCC1=C(CCN2CCc3nnc(CCNC(=O)C4CCC4)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C24H39N5O/c1-18-6-5-12-24(2,3)20(18)10-14-28-15-11-22-27-26-21(29(22)17-16-28)9-13-25-23(30)19-7-4-8-19/h19H,4-17H2,1-3H3,(H,25,30)
InChIKeyCJSOHVOLQJZLEQ-UHFFFAOYSA-N
XLogP3.51
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide with MolForge

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Related Compounds

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CID 45185451
CID 45189343
CID 45189343
CID 45203171
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CID 45214618
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CID 45932954
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CID 126466828
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CID 126466959
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CID 26356201
CID 26356201

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide (CID 42464306) is N-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is CC1=C(CCN2CCc3nnc(CCNC(=O)C4CCC4)n3CC2)C(C)(C)CCC1.
What is the InChIKey of N-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is CJSOHVOLQJZLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O/c1-18-6-5-12-24(2,3)20(18)10-14-28-15-11-22-27-26-21(29(22)17-16-28)9-13-25-23(30)19-7-4-8-19/h19H,4-17H2,1-3H3,(H,25,30).
What are the key properties of N-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide?
N-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 413.61 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42464306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).