1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

C17H25N3O — CID 156611903

IUPAC1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(Cc2cccnc2)C2CCCC12
InChIInChI=1S/C17H25N3O/c21-17-15-7-4-8-16(15)20(11-3-1-2-10-19-17)13-14-6-5-9-18-12-14/h5-6,9,12,15-16H,1-4,7-8,10-11,13H2,(H,19,21)
InChIKeyXYRKTCAPCAZEJM-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.35
Rot. Bonds2

About 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 156611903) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID156611903
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESO=C1NCCCCCN(Cc2cccnc2)C2CCCC12
InChIInChI=1S/C17H25N3O/c21-17-15-7-4-8-16(15)20(11-3-1-2-10-19-17)13-14-6-5-9-18-12-14/h5-6,9,12,15-16H,1-4,7-8,10-11,13H2,(H,19,21)
InChIKeyXYRKTCAPCAZEJM-UHFFFAOYSA-N
XLogP2.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one with MolForge

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Related Compounds

(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309
14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612074
2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611580
(1S,11R)-2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199304
(1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199308
(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202094
(8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201598
(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199306
2-[(6-methoxy-2-pyridinyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611594
(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201581
1-[(2-ethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611878
2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611579

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 156611903) is 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is O=C1NCCCCCN(Cc2cccnc2)C2CCCC12.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is XYRKTCAPCAZEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17-15-7-4-8-16(15)20(11-3-1-2-10-19-17)13-14-6-5-9-18-12-14/h5-6,9,12,15-16H,1-4,7-8,10-11,13H2,(H,19,21).
What are the key properties of 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 287.41 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 156611903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).