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

C24H31N5O3 — CID 45205319

IUPAC5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide
SMILESCOCc1ccc(C(=O)NCc2nnc3n2CCN(CCC(C)c2ccccc2)CC3)o1
InChIInChI=1S/C24H31N5O3/c1-18(19-6-4-3-5-7-19)10-12-28-13-11-22-26-27-23(29(22)15-14-28)16-25-24(30)21-9-8-20(32-21)17-31-2/h3-9,18H,10-17H2,1-2H3,(H,25,30)
InChIKeyXYLAQBSIASZYFA-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.00
Rot. Bonds9

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

5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide (PubChem CID 45205319) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide
PubChem CID45205319
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide
SMILESCOCc1ccc(C(=O)NCc2nnc3n2CCN(CCC(C)c2ccccc2)CC3)o1
InChIInChI=1S/C24H31N5O3/c1-18(19-6-4-3-5-7-19)10-12-28-13-11-22-26-27-23(29(22)15-14-28)16-25-24(30)21-9-8-20(32-21)17-31-2/h3-9,18H,10-17H2,1-2H3,(H,25,30)
InChIKeyXYLAQBSIASZYFA-UHFFFAOYSA-N
XLogP3.00
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of 5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide (CID 45205319) is 5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide is COCc1ccc(C(=O)NCc2nnc3n2CCN(CCC(C)c2ccccc2)CC3)o1.
What is the InChIKey of 5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide?
The InChIKey is XYLAQBSIASZYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-18(19-6-4-3-5-7-19)10-12-28-13-11-22-26-27-23(29(22)15-14-28)16-25-24(30)21-9-8-20(32-21)17-31-2/h3-9,18H,10-17H2,1-2H3,(H,25,30).
What are the key properties of 5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide?
5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 45205319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).