1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea

C16H24N6O2 — CID 97456895

IUPAC1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
SMILESCOCCCN1CC[C@H](CNC(=O)Nc2cccn3cnnc23)C1
InChIInChI=1S/C16H24N6O2/c1-24-9-3-6-21-8-5-13(11-21)10-17-16(23)19-14-4-2-7-22-12-18-20-15(14)22/h2,4,7,12-13H,3,5-6,8-11H2,1H3,(H2,17,19,23)/t13-/m1/s1
InChIKeyQVXDXBYQWRAHRH-CYBMUJFWSA-N
MW332.41 g/mol
LogP1.21
Rot. Bonds7

About 1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea

1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea (PubChem CID 97456895) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea.

Molecular Properties

Compound Name1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
PubChem CID97456895
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
SMILESCOCCCN1CC[C@H](CNC(=O)Nc2cccn3cnnc23)C1
InChIInChI=1S/C16H24N6O2/c1-24-9-3-6-21-8-5-13(11-21)10-17-16(23)19-14-4-2-7-22-12-18-20-15(14)22/h2,4,7,12-13H,3,5-6,8-11H2,1H3,(H2,17,19,23)/t13-/m1/s1
InChIKeyQVXDXBYQWRAHRH-CYBMUJFWSA-N
XLogP1.21
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
CID 118795656
1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97456473
1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
CID 97437150
1-(1-ethyltriazol-4-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 125166052
1-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 72885243
1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 124750057
1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-quinolin-7-ylurea
CID 97444304
N-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 118795747
1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97437618
6-methoxy-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 125169256
N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide
CID 122559398
1-(4-chloronaphthalen-1-yl)-3-[[1-(2-methoxyethyl)piperidin-3-yl]methyl]urea
CID 72913939

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The IUPAC name of 1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea (CID 97456895) is 1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea.
What is the SMILES notation for 1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The canonical SMILES for 1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea is COCCCN1CC[C@H](CNC(=O)Nc2cccn3cnnc23)C1.
What is the InChIKey of 1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The InChIKey is QVXDXBYQWRAHRH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-24-9-3-6-21-8-5-13(11-21)10-17-16(23)19-14-4-2-7-22-12-18-20-15(14)22/h2,4,7,12-13H,3,5-6,8-11H2,1H3,(H2,17,19,23)/t13-/m1/s1.
What are the key properties of 1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea has a molecular weight of 332.41 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea is sourced from PubChem (CID 97456895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).