14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C25H39N5O2 — CID 156612077

IUPAC14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCC(=O)N1CCC(N2CCC3C(=O)NCCCCCCN(Cc4ccncc4)C3C2)CC1
InChIInChI=1S/C25H39N5O2/c1-20(31)28-15-8-22(9-16-28)29-17-10-23-24(19-29)30(18-21-6-12-26-13-7-21)14-5-3-2-4-11-27-25(23)32/h6-7,12-13,22-24H,2-5,8-11,14-19H2,1H3,(H,27,32)
InChIKeyUBKSGOLPRGHKBV-UHFFFAOYSA-N
MW441.62 g/mol
LogP2.28
Rot. Bonds3

About 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 156612077) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID156612077
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC Name14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCC(=O)N1CCC(N2CCC3C(=O)NCCCCCCN(Cc4ccncc4)C3C2)CC1
InChIInChI=1S/C25H39N5O2/c1-20(31)28-15-8-22(9-16-28)29-17-10-23-24(19-29)30(18-21-6-12-26-13-7-21)14-5-3-2-4-11-27-25(23)32/h6-7,12-13,22-24H,2-5,8-11,14-19H2,1H3,(H,27,32)
InChIKeyUBKSGOLPRGHKBV-UHFFFAOYSA-N
XLogP2.28
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one with MolForge

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Related Compounds

14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612085
(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202094
(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202075
14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612072
N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide
CID 156612042
14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612074
14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612078
(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309
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
(1S,11R)-2-(1-acetylpiperidine-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201208
azonan-1-yl-[(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96579465
azocan-1-yl-[1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 70776604

Frequently Asked Questions

What is the IUPAC name of 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 156612077) is 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is CC(=O)N1CCC(N2CCC3C(=O)NCCCCCCN(Cc4ccncc4)C3C2)CC1.
What is the InChIKey of 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is UBKSGOLPRGHKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-20(31)28-15-8-22(9-16-28)29-17-10-23-24(19-29)30(18-21-6-12-26-13-7-21)14-5-3-2-4-11-27-25(23)32/h6-7,12-13,22-24H,2-5,8-11,14-19H2,1H3,(H,27,32).
What are the key properties of 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 441.62 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 156612077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).