1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

C17H25N5O2 — CID 51084223

IUPAC1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCCC2)nc1)NC1CCCCNC1=O
InChIInChI=1S/C17H25N5O2/c23-16-14(5-1-2-8-18-16)21-17(24)20-12-13-6-7-15(19-11-13)22-9-3-4-10-22/h6-7,11,14H,1-5,8-10,12H2,(H,18,23)(H2,20,21,24)
InChIKeyOTTCWLUBJSIUNG-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.15
Rot. Bonds4

About 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (PubChem CID 51084223) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
PubChem CID51084223
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCCC2)nc1)NC1CCCCNC1=O
InChIInChI=1S/C17H25N5O2/c23-16-14(5-1-2-8-18-16)21-17(24)20-12-13-6-7-15(19-11-13)22-9-3-4-10-22/h6-7,11,14H,1-5,8-10,12H2,(H,18,23)(H2,20,21,24)
InChIKeyOTTCWLUBJSIUNG-UHFFFAOYSA-N
XLogP1.15
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-oxoazepan-3-yl)urea
CID 51084089
1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94058390
1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 97078096
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 119399620
2-oxo-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]imidazolidine-4-carboxamide
CID 71877710
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea
CID 97310846
(2R)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidine-2-carboxamide
CID 119846204
1-prop-2-enyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36507156
1-hydroxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]cyclopentane-1-carboxamide
CID 110907185
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 38528657
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea
CID 60546666
1-(1-hydroxybutan-2-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110892395

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (CID 51084223) is 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is O=C(NCc1ccc(N2CCCC2)nc1)NC1CCCCNC1=O.
What is the InChIKey of 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is OTTCWLUBJSIUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c23-16-14(5-1-2-8-18-16)21-17(24)20-12-13-6-7-15(19-11-13)22-9-3-4-10-22/h6-7,11,14H,1-5,8-10,12H2,(H,18,23)(H2,20,21,24).
What are the key properties of 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 331.42 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 51084223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).