9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one

C22H35N5O2 — CID 110199516

IUPAC9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
SMILESCN1CCCN(C(=O)C2CCCN(Cc3ccncc3)CCC(=O)NCC2)CC1
InChIInChI=1S/C22H35N5O2/c1-25-12-3-14-27(17-16-25)22(29)20-4-2-13-26(15-8-21(28)24-11-7-20)18-19-5-9-23-10-6-19/h5-6,9-10,20H,2-4,7-8,11-18H2,1H3,(H,24,28)
InChIKeyXBDFTBWTNVSHFC-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.35
Rot. Bonds3

About 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one

9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one (PubChem CID 110199516) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
PubChem CID110199516
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
SMILESCN1CCCN(C(=O)C2CCCN(Cc3ccncc3)CCC(=O)NCC2)CC1
InChIInChI=1S/C22H35N5O2/c1-25-12-3-14-27(17-16-25)22(29)20-4-2-13-26(15-8-21(28)24-11-7-20)18-19-5-9-23-10-6-19/h5-6,9-10,20H,2-4,7-8,11-18H2,1H3,(H,24,28)
InChIKeyXBDFTBWTNVSHFC-UHFFFAOYSA-N
XLogP1.35
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one with MolForge

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Related Compounds

9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199537
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199556
N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199528
9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199622
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 47030918
1-(1-benzylpiperidine-3-carbonyl)-1,4-diazepan-5-one
CID 56821816
5-propyl-9-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199454
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 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one (CID 110199516) is 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one is CN1CCCN(C(=O)C2CCCN(Cc3ccncc3)CCC(=O)NCC2)CC1.
What is the InChIKey of 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one?
The InChIKey is XBDFTBWTNVSHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-25-12-3-14-27(17-16-25)22(29)20-4-2-13-26(15-8-21(28)24-11-7-20)18-19-5-9-23-10-6-19/h5-6,9-10,20H,2-4,7-8,11-18H2,1H3,(H,24,28).
What are the key properties of 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one?
9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one has a molecular weight of 401.56 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110199516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).