2-methyl-N-[1-[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]propanamide

C23H39N5O — CID 45171915

IUPAC2-methyl-N-[1-[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]propanamide
SMILESCC1=C(CCN2CCc3nnc(C(C)NC(=O)C(C)C)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C23H39N5O/c1-16(2)22(29)24-18(4)21-26-25-20-10-13-27(14-15-28(20)21)12-9-19-17(3)8-7-11-23(19,5)6/h16,18H,7-15H2,1-6H3,(H,24,29)
InChIKeyJHNXZDPRHOVKEL-UHFFFAOYSA-N
MW401.60 g/mol
LogP3.89
Rot. Bonds6

About 2-methyl-N-[1-[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]propanamide

2-methyl-N-[1-[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]propanamide (PubChem CID 45171915) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 2-methyl-N-[1-[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]propanamide.

Molecular Properties

Compound Name2-methyl-N-[1-[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]propanamide
PubChem CID45171915
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name2-methyl-N-[1-[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]propanamide
SMILESCC1=C(CCN2CCc3nnc(C(C)NC(=O)C(C)C)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C23H39N5O/c1-16(2)22(29)24-18(4)21-26-25-20-10-13-27(14-15-28(20)21)12-9-19-17(3)8-7-11-23(19,5)6/h16,18H,7-15H2,1-6H3,(H,24,29)
InChIKeyJHNXZDPRHOVKEL-UHFFFAOYSA-N
XLogP3.89
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[1-[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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[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]propanamide?
The IUPAC name of 2-methyl-N-[1-[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]propanamide (CID 45171915) is 2-methyl-N-[1-[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]propanamide.
What is the SMILES notation for 2-methyl-N-[1-[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]propanamide?
The canonical SMILES for 2-methyl-N-[1-[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]propanamide is CC1=C(CCN2CCc3nnc(C(C)NC(=O)C(C)C)n3CC2)C(C)(C)CCC1.
What is the InChIKey of 2-methyl-N-[1-[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]propanamide?
The InChIKey is JHNXZDPRHOVKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-16(2)22(29)24-18(4)21-26-25-20-10-13-27(14-15-28(20)21)12-9-19-17(3)8-7-11-23(19,5)6/h16,18H,7-15H2,1-6H3,(H,24,29).
What are the key properties of 2-methyl-N-[1-[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]propanamide?
2-methyl-N-[1-[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]propanamide has a molecular weight of 401.60 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[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]propanamide is sourced from PubChem (CID 45171915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).