N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

C18H31N5O2 — CID 72911283

IUPACN-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCCC[C@H]1CN(Cc2nnc(C)n2C)C[C@@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C18H31N5O2/c1-4-5-15-10-23(12-17-21-20-13(2)22(17)3)11-16(15)19-18(24)14-6-8-25-9-7-14/h14-16H,4-12H2,1-3H3,(H,19,24)/t15-,16-/m0/s1
InChIKeyJLIVKXPNKQCVIC-HOTGVXAUSA-N
MW349.48 g/mol
LogP1.27
Rot. Bonds6

About N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 72911283) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
PubChem CID72911283
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC NameN-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCCC[C@H]1CN(Cc2nnc(C)n2C)C[C@@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C18H31N5O2/c1-4-5-15-10-23(12-17-21-20-13(2)22(17)3)11-16(15)19-18(24)14-6-8-25-9-7-14/h14-16H,4-12H2,1-3H3,(H,19,24)/t15-,16-/m0/s1
InChIKeyJLIVKXPNKQCVIC-HOTGVXAUSA-N
XLogP1.27
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide (CID 72911283) is N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide is CCC[C@H]1CN(Cc2nnc(C)n2C)C[C@@H]1NC(=O)C1CCOCC1.
What is the InChIKey of N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The InChIKey is JLIVKXPNKQCVIC-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-4-5-15-10-23(12-17-21-20-13(2)22(17)3)11-16(15)19-18(24)14-6-8-25-9-7-14/h14-16H,4-12H2,1-3H3,(H,19,24)/t15-,16-/m0/s1.
What are the key properties of N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 72911283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).