(3R)-N-[[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]methyl]oxolane-3-carboxamide

C23H37N5O2 — CID 42163023

IUPAC(3R)-N-[[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]methyl]oxolane-3-carboxamide
SMILESCC1=C(CCN2CCc3nnc(CNC(=O)[C@@H]4CCOC4)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C23H37N5O2/c1-17-5-4-9-23(2,3)19(17)6-10-27-11-7-20-25-26-21(28(20)13-12-27)15-24-22(29)18-8-14-30-16-18/h18H,4-16H2,1-3H3,(H,24,29)/t18-/m1/s1
InChIKeyBYXZNNZHSLCPGE-GOSISDBHSA-N
MW415.58 g/mol
LogP2.71
Rot. Bonds6

About (3R)-N-[[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]methyl]oxolane-3-carboxamide

(3R)-N-[[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]methyl]oxolane-3-carboxamide (PubChem CID 42163023) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (3R)-N-[[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]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[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]methyl]oxolane-3-carboxamide
PubChem CID42163023
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name(3R)-N-[[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]methyl]oxolane-3-carboxamide
SMILESCC1=C(CCN2CCc3nnc(CNC(=O)[C@@H]4CCOC4)n3CC2)C(C)(C)CCC1
InChIInChI=1S/C23H37N5O2/c1-17-5-4-9-23(2,3)19(17)6-10-27-11-7-20-25-26-21(28(20)13-12-27)15-24-22(29)18-8-14-30-16-18/h18H,4-16H2,1-3H3,(H,24,29)/t18-/m1/s1
InChIKeyBYXZNNZHSLCPGE-GOSISDBHSA-N
XLogP2.71
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-N-[[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]methyl]oxolane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[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]methyl]oxolane-3-carboxamide?
The IUPAC name of (3R)-N-[[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]methyl]oxolane-3-carboxamide (CID 42163023) is (3R)-N-[[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]methyl]oxolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[[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]methyl]oxolane-3-carboxamide?
The canonical SMILES for (3R)-N-[[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]methyl]oxolane-3-carboxamide is CC1=C(CCN2CCc3nnc(CNC(=O)[C@@H]4CCOC4)n3CC2)C(C)(C)CCC1.
What is the InChIKey of (3R)-N-[[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]methyl]oxolane-3-carboxamide?
The InChIKey is BYXZNNZHSLCPGE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-17-5-4-9-23(2,3)19(17)6-10-27-11-7-20-25-26-21(28(20)13-12-27)15-24-22(29)18-8-14-30-16-18/h18H,4-16H2,1-3H3,(H,24,29)/t18-/m1/s1.
What are the key properties of (3R)-N-[[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]methyl]oxolane-3-carboxamide?
(3R)-N-[[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]methyl]oxolane-3-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[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]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 42163023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).