N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide

C25H39N5O — CID 42192102

IUPACN-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
SMILESCC1(C)[C@H]2CC=C(CN3CCc4nnc(CCNC(=O)C5CCCCC5)n4CC3)[C@@H]1C2
InChIInChI=1S/C25H39N5O/c1-25(2)20-9-8-19(21(25)16-20)17-29-13-11-23-28-27-22(30(23)15-14-29)10-12-26-24(31)18-6-4-3-5-7-18/h8,18,20-21H,3-7,9-17H2,1-2H3,(H,26,31)/t20-,21-/m0/s1
InChIKeyIGPXOOYXYFAFDN-SFTDATJTSA-N
MW425.62 g/mol
LogP3.37
Rot. Bonds6

About N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide

N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide (PubChem CID 42192102) has the molecular formula C25H39N5O and a molecular weight of 425.62 g/mol. Its IUPAC name is N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
PubChem CID42192102
Molecular FormulaC25H39N5O
Molecular Weight425.62 g/mol
Exact Mass425.32
IUPAC NameN-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
SMILESCC1(C)[C@H]2CC=C(CN3CCc4nnc(CCNC(=O)C5CCCCC5)n4CC3)[C@@H]1C2
InChIInChI=1S/C25H39N5O/c1-25(2)20-9-8-19(21(25)16-20)17-29-13-11-23-28-27-22(30(23)15-14-29)10-12-26-24(31)18-6-4-3-5-7-18/h8,18,20-21H,3-7,9-17H2,1-2H3,(H,26,31)/t20-,21-/m0/s1
InChIKeyIGPXOOYXYFAFDN-SFTDATJTSA-N
XLogP3.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide (CID 42192102) is N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide is CC1(C)[C@H]2CC=C(CN3CCc4nnc(CCNC(=O)C5CCCCC5)n4CC3)[C@@H]1C2.
What is the InChIKey of N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is IGPXOOYXYFAFDN-SFTDATJTSA-N. The full InChI is InChI=1S/C25H39N5O/c1-25(2)20-9-8-19(21(25)16-20)17-29-13-11-23-28-27-22(30(23)15-14-29)10-12-26-24(31)18-6-4-3-5-7-18/h8,18,20-21H,3-7,9-17H2,1-2H3,(H,26,31)/t20-,21-/m0/s1.
What are the key properties of N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 425.62 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 42192102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).