N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide

C20H31N5O3 — CID 45185108

IUPACN-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
SMILESCC1(C)C(C(=O)N2CCc3nnc(CNC(=O)C4CCOC4)n3CC2)C1(C)C
InChIInChI=1S/C20H31N5O3/c1-19(2)16(20(19,3)4)18(27)24-7-5-14-22-23-15(25(14)9-8-24)11-21-17(26)13-6-10-28-12-13/h13,16H,5-12H2,1-4H3,(H,21,26)
InChIKeyDYTHJNXRPQRGGT-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.00
Rot. Bonds4

About N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide

N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide (PubChem CID 45185108) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
PubChem CID45185108
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC NameN-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
SMILESCC1(C)C(C(=O)N2CCc3nnc(CNC(=O)C4CCOC4)n3CC2)C1(C)C
InChIInChI=1S/C20H31N5O3/c1-19(2)16(20(19,3)4)18(27)24-7-5-14-22-23-15(25(14)9-8-24)11-21-17(26)13-6-10-28-12-13/h13,16H,5-12H2,1-4H3,(H,21,26)
InChIKeyDYTHJNXRPQRGGT-UHFFFAOYSA-N
XLogP1.00
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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 N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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 N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide (CID 45185108) is N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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 N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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 N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide is CC1(C)C(C(=O)N2CCc3nnc(CNC(=O)C4CCOC4)n3CC2)C1(C)C.
What is the InChIKey of N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The InChIKey is DYTHJNXRPQRGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-19(2)16(20(19,3)4)18(27)24-7-5-14-22-23-15(25(14)9-8-24)11-21-17(26)13-6-10-28-12-13/h13,16H,5-12H2,1-4H3,(H,21,26).
What are the key properties of N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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 389.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-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 45185108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).