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

C21H33N5O3 — CID 26327607

IUPAC5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide
SMILESCCCN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccc(COC)o3)n2CC1
InChIInChI=1S/C21H33N5O3/c1-5-9-25-10-8-19-23-24-20(26(19)12-11-25)17(13-15(2)3)22-21(27)18-7-6-16(29-18)14-28-4/h6-7,15,17H,5,8-14H2,1-4H3,(H,22,27)/t17-/m1/s1
InChIKeyRNRFGYGHCJLBOY-QGZVFWFLSA-N
MW403.53 g/mol
LogP2.80
Rot. Bonds9

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

5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide (PubChem CID 26327607) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide
PubChem CID26327607
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide
SMILESCCCN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccc(COC)o3)n2CC1
InChIInChI=1S/C21H33N5O3/c1-5-9-25-10-8-19-23-24-20(26(19)12-11-25)17(13-15(2)3)22-21(27)18-7-6-16(29-18)14-28-4/h6-7,15,17H,5,8-14H2,1-4H3,(H,22,27)/t17-/m1/s1
InChIKeyRNRFGYGHCJLBOY-QGZVFWFLSA-N
XLogP2.80
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide?
The IUPAC name of 5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide (CID 26327607) is 5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide.
What is the SMILES notation for 5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide?
The canonical SMILES for 5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide is CCCN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccc(COC)o3)n2CC1.
What is the InChIKey of 5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide?
The InChIKey is RNRFGYGHCJLBOY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-5-9-25-10-8-19-23-24-20(26(19)12-11-25)17(13-15(2)3)22-21(27)18-7-6-16(29-18)14-28-4/h6-7,15,17H,5,8-14H2,1-4H3,(H,22,27)/t17-/m1/s1.
What are the key properties of 5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide?
5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide is sourced from PubChem (CID 26327607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).