9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one

C28H39N5O3 — CID 110199622

IUPAC9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
SMILESCOc1ccccc1CN1CCN(C(=O)C2CCCN(Cc3cccnc3)CCC(=O)NCC2)CC1
InChIInChI=1S/C28H39N5O3/c1-36-26-9-3-2-7-25(26)22-32-16-18-33(19-17-32)28(35)24-8-5-14-31(15-11-27(34)30-13-10-24)21-23-6-4-12-29-20-23/h2-4,6-7,9,12,20,24H,5,8,10-11,13-19,21-22H2,1H3,(H,30,34)
InChIKeyAKPCTOWVXIDLTG-UHFFFAOYSA-N
MW493.65 g/mol
LogP2.54
Rot. Bonds6

About 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one

9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one (PubChem CID 110199622) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
PubChem CID110199622
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
SMILESCOc1ccccc1CN1CCN(C(=O)C2CCCN(Cc3cccnc3)CCC(=O)NCC2)CC1
InChIInChI=1S/C28H39N5O3/c1-36-26-9-3-2-7-25(26)22-32-16-18-33(19-17-32)28(35)24-8-5-14-31(15-11-27(34)30-13-10-24)21-23-6-4-12-29-20-23/h2-4,6-7,9,12,20,24H,5,8,10-11,13-19,21-22H2,1H3,(H,30,34)
InChIKeyAKPCTOWVXIDLTG-UHFFFAOYSA-N
XLogP2.54
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one with MolForge

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Related Compounds

9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199568
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199537
9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199516
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
(4-ethylpiperazin-1-yl)-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 163328426
1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 75439270
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
1-(1-benzylpiperidine-3-carbonyl)-1,4-diazepan-5-one
CID 56821816
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
2-(2-methoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 110709120

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one (CID 110199622) is 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one is COc1ccccc1CN1CCN(C(=O)C2CCCN(Cc3cccnc3)CCC(=O)NCC2)CC1.
What is the InChIKey of 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one?
The InChIKey is AKPCTOWVXIDLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-36-26-9-3-2-7-25(26)22-32-16-18-33(19-17-32)28(35)24-8-5-14-31(15-11-27(34)30-13-10-24)21-23-6-4-12-29-20-23/h2-4,6-7,9,12,20,24H,5,8,10-11,13-19,21-22H2,1H3,(H,30,34).
What are the key properties of 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one?
9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one has a molecular weight of 493.65 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110199622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).