1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea

C20H29N5O2 — CID 124750057

IUPAC1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
SMILESCOCCCN1CC[C@H](CNC(=O)Nc2ccc3nc(C)c(C)nc3c2)C1
InChIInChI=1S/C20H29N5O2/c1-14-15(2)23-19-11-17(5-6-18(19)22-14)24-20(26)21-12-16-7-9-25(13-16)8-4-10-27-3/h5-6,11,16H,4,7-10,12-13H2,1-3H3,(H2,21,24,26)/t16-/m1/s1
InChIKeyBYIPQNKSUHFJDJ-MRXNPFEDSA-N
MW371.49 g/mol
LogP2.73
Rot. Bonds7

About 1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea

1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 124750057) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
PubChem CID124750057
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
SMILESCOCCCN1CC[C@H](CNC(=O)Nc2ccc3nc(C)c(C)nc3c2)C1
InChIInChI=1S/C20H29N5O2/c1-14-15(2)23-19-11-17(5-6-18(19)22-14)24-20(26)21-12-16-7-9-25(13-16)8-4-10-27-3/h5-6,11,16H,4,7-10,12-13H2,1-3H3,(H2,21,24,26)/t16-/m1/s1
InChIKeyBYIPQNKSUHFJDJ-MRXNPFEDSA-N
XLogP2.73
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-quinolin-7-ylurea
CID 97444304
1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97437618
1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97456473
1-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 72885243
1-(1-ethyltriazol-4-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 125166052
1-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(2-methyl-3-pyrrolidin-1-ylphenyl)urea
CID 97437150
1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
CID 97456895
6-methoxy-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 125169256
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
1-(4-fluorophenyl)-3-[[(3R)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94197353
N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide
CID 122559398
3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide
CID 119070143

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea (CID 124750057) is 1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea is COCCCN1CC[C@H](CNC(=O)Nc2ccc3nc(C)c(C)nc3c2)C1.
What is the InChIKey of 1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is BYIPQNKSUHFJDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-14-15(2)23-19-11-17(5-6-18(19)22-14)24-20(26)21-12-16-7-9-25(13-16)8-4-10-27-3/h5-6,11,16H,4,7-10,12-13H2,1-3H3,(H2,21,24,26)/t16-/m1/s1.
What are the key properties of 1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea?
1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 371.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 124750057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).