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

C18H30N6O — CID 97009597

IUPACN-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide
SMILESCN(Cc1nnc(C2CC2)n1C)[C@H]1CCN(CC(=O)NCC2CC2)C1
InChIInChI=1S/C18H30N6O/c1-22(11-16-20-21-18(23(16)2)14-5-6-14)15-7-8-24(10-15)12-17(25)19-9-13-3-4-13/h13-15H,3-12H2,1-2H3,(H,19,25)/t15-/m0/s1
InChIKeySDRKPQSABCLAMX-HNNXBMFYSA-N
MW346.48 g/mol
LogP0.72
Rot. Bonds8

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

N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide (PubChem CID 97009597) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide
PubChem CID97009597
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC NameN-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide
SMILESCN(Cc1nnc(C2CC2)n1C)[C@H]1CCN(CC(=O)NCC2CC2)C1
InChIInChI=1S/C18H30N6O/c1-22(11-16-20-21-18(23(16)2)14-5-6-14)15-7-8-24(10-15)12-17(25)19-9-13-3-4-13/h13-15H,3-12H2,1-2H3,(H,19,25)/t15-/m0/s1
InChIKeySDRKPQSABCLAMX-HNNXBMFYSA-N
XLogP0.72
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide (CID 97009597) is N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide is CN(Cc1nnc(C2CC2)n1C)[C@H]1CCN(CC(=O)NCC2CC2)C1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide?
The InChIKey is SDRKPQSABCLAMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-22(11-16-20-21-18(23(16)2)14-5-6-14)15-7-8-24(10-15)12-17(25)19-9-13-3-4-13/h13-15H,3-12H2,1-2H3,(H,19,25)/t15-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide?
N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide has a molecular weight of 346.48 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 97009597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).