N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide

C18H30N6O — CID 97009595

IUPACN-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide
SMILESCN(C(=O)CN1CC[C@H](N(C)Cc2nnc(C3CC3)n2C)C1)C1CC1
InChIInChI=1S/C18H30N6O/c1-21(11-16-19-20-18(23(16)3)13-4-5-13)15-8-9-24(10-15)12-17(25)22(2)14-6-7-14/h13-15H,4-12H2,1-3H3/t15-/m0/s1
InChIKeyUVMJKGOCSSOMJI-HNNXBMFYSA-N
MW346.48 g/mol
LogP0.82
Rot. Bonds7

About N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide

N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide (PubChem CID 97009595) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide
PubChem CID97009595
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC NameN-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide
SMILESCN(C(=O)CN1CC[C@H](N(C)Cc2nnc(C3CC3)n2C)C1)C1CC1
InChIInChI=1S/C18H30N6O/c1-21(11-16-19-20-18(23(16)3)13-4-5-13)15-8-9-24(10-15)12-17(25)22(2)14-6-7-14/h13-15H,4-12H2,1-3H3/t15-/m0/s1
InChIKeyUVMJKGOCSSOMJI-HNNXBMFYSA-N
XLogP0.82
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide (CID 97009595) is N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide is CN(C(=O)CN1CC[C@H](N(C)Cc2nnc(C3CC3)n2C)C1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is UVMJKGOCSSOMJI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-21(11-16-19-20-18(23(16)3)13-4-5-13)15-8-9-24(10-15)12-17(25)22(2)14-6-7-14/h13-15H,4-12H2,1-3H3/t15-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide?
N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 346.48 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 97009595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).