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]oxane-4-carboxamide

C25H41N5O2 — CID 126466959

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]oxane-4-carboxamide
SMILESCC1=C(CCN2CCc3nnc(CCNC(=O)C4CCOCC4)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C25H41N5O2/c1-19-5-4-11-25(2,3)21(19)7-13-29-14-8-23-28-27-22(30(23)16-15-29)6-12-26-24(31)20-9-17-32-18-10-20/h20H,4-18H2,1-3H3,(H,26,31)
InChIKeyFMRAGFBRFSQTTM-UHFFFAOYSA-N
MW443.64 g/mol
LogP3.14
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]oxane-4-carboxamide

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]oxane-4-carboxamide (PubChem CID 126466959) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 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]oxane-4-carboxamide.

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]oxane-4-carboxamide
PubChem CID126466959
Molecular FormulaC25H41N5O2
Molecular Weight443.64 g/mol
Exact Mass443.33
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]oxane-4-carboxamide
SMILESCC1=C(CCN2CCc3nnc(CCNC(=O)C4CCOCC4)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C25H41N5O2/c1-19-5-4-11-25(2,3)21(19)7-13-29-14-8-23-28-27-22(30(23)16-15-29)6-12-26-24(31)20-9-17-32-18-10-20/h20H,4-18H2,1-3H3,(H,26,31)
InChIKeyFMRAGFBRFSQTTM-UHFFFAOYSA-N
XLogP3.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]oxane-4-carboxamide with MolForge

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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]oxane-4-carboxamide?
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]oxane-4-carboxamide (CID 126466959) 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]oxane-4-carboxamide.
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]oxane-4-carboxamide?
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]oxane-4-carboxamide is CC1=C(CCN2CCc3nnc(CCNC(=O)C4CCOCC4)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]oxane-4-carboxamide?
The InChIKey is FMRAGFBRFSQTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2/c1-19-5-4-11-25(2,3)21(19)7-13-29-14-8-23-28-27-22(30(23)16-15-29)6-12-26-24(31)20-9-17-32-18-10-20/h20H,4-18H2,1-3H3,(H,26,31).
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]oxane-4-carboxamide?
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]oxane-4-carboxamide has a molecular weight of 443.64 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]oxane-4-carboxamide is sourced from PubChem (CID 126466959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).