N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide

C14H23N5O2 — CID 91762492

IUPACN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)CCc2nncn2C)[C@H]2CCO[C@H]21
InChIInChI=1S/C14H23N5O2/c1-18(2)13-12(9-6-7-21-14(9)13)16-11(20)5-4-10-17-15-8-19(10)3/h8-9,12-14H,4-7H2,1-3H3,(H,16,20)/t9-,12+,13-,14-/m1/s1
InChIKeyLFQCHXVDOGNPCB-GJQVQUKXSA-N
MW293.37 g/mol
LogP-0.42
Rot. Bonds5

About N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide (PubChem CID 91762492) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
PubChem CID91762492
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)CCc2nncn2C)[C@H]2CCO[C@H]21
InChIInChI=1S/C14H23N5O2/c1-18(2)13-12(9-6-7-21-14(9)13)16-11(20)5-4-10-17-15-8-19(10)3/h8-9,12-14H,4-7H2,1-3H3,(H,16,20)/t9-,12+,13-,14-/m1/s1
InChIKeyLFQCHXVDOGNPCB-GJQVQUKXSA-N
XLogP-0.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide (CID 91762492) is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide is CN(C)[C@@H]1[C@@H](NC(=O)CCc2nncn2C)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The InChIKey is LFQCHXVDOGNPCB-GJQVQUKXSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-18(2)13-12(9-6-7-21-14(9)13)16-11(20)5-4-10-17-15-8-19(10)3/h8-9,12-14H,4-7H2,1-3H3,(H,16,20)/t9-,12+,13-,14-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide has a molecular weight of 293.37 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 91762492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).