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

C17H29N5O — CID 72913811

IUPACN-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
SMILESCCC[C@H]1CN(Cc2nnc(C)n2C)C[C@@H]1NC(=O)C1CCC1
InChIInChI=1S/C17H29N5O/c1-4-6-14-9-22(11-16-20-19-12(2)21(16)3)10-15(14)18-17(23)13-7-5-8-13/h13-15H,4-11H2,1-3H3,(H,18,23)/t14-,15-/m0/s1
InChIKeyXXBLOGRPBSFPQB-GJZGRUSLSA-N
MW319.45 g/mol
LogP1.64
Rot. Bonds6

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

N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide (PubChem CID 72913811) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
PubChem CID72913811
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC NameN-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
SMILESCCC[C@H]1CN(Cc2nnc(C)n2C)C[C@@H]1NC(=O)C1CCC1
InChIInChI=1S/C17H29N5O/c1-4-6-14-9-22(11-16-20-19-12(2)21(16)3)10-15(14)18-17(23)13-7-5-8-13/h13-15H,4-11H2,1-3H3,(H,18,23)/t14-,15-/m0/s1
InChIKeyXXBLOGRPBSFPQB-GJZGRUSLSA-N
XLogP1.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]cyclobutanecarboxamide?
The IUPAC name of N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide (CID 72913811) is N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide is CCC[C@H]1CN(Cc2nnc(C)n2C)C[C@@H]1NC(=O)C1CCC1.
What is the InChIKey of N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide?
The InChIKey is XXBLOGRPBSFPQB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H29N5O/c1-4-6-14-9-22(11-16-20-19-12(2)21(16)3)10-15(14)18-17(23)13-7-5-8-13/h13-15H,4-11H2,1-3H3,(H,18,23)/t14-,15-/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]cyclobutanecarboxamide?
N-[(3R,4S)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide has a molecular weight of 319.45 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]cyclobutanecarboxamide is sourced from PubChem (CID 72913811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).