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

C24H39N5O2 — CID 110199537

IUPAC9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
SMILESCC(C)CN1CCN(C(=O)C2CCCN(Cc3ccncc3)CCC(=O)NCC2)CC1
InChIInChI=1S/C24H39N5O2/c1-20(2)18-28-14-16-29(17-15-28)24(31)22-4-3-12-27(13-8-23(30)26-11-7-22)19-21-5-9-25-10-6-21/h5-6,9-10,20,22H,3-4,7-8,11-19H2,1-2H3,(H,26,30)
InChIKeyRPRAEJWCVIGOQE-UHFFFAOYSA-N
MW429.61 g/mol
LogP1.99
Rot. Bonds5

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

9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one (PubChem CID 110199537) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
PubChem CID110199537
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC Name9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
SMILESCC(C)CN1CCN(C(=O)C2CCCN(Cc3ccncc3)CCC(=O)NCC2)CC1
InChIInChI=1S/C24H39N5O2/c1-20(2)18-28-14-16-29(17-15-28)24(31)22-4-3-12-27(13-8-23(30)26-11-7-22)19-21-5-9-25-10-6-21/h5-6,9-10,20,22H,3-4,7-8,11-19H2,1-2H3,(H,26,30)
InChIKeyRPRAEJWCVIGOQE-UHFFFAOYSA-N
XLogP1.99
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199516
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199528
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199622
4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199556
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
cyclohexyl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 113072857
5-propyl-9-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199454
[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10271980

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one (CID 110199537) is 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one is CC(C)CN1CCN(C(=O)C2CCCN(Cc3ccncc3)CCC(=O)NCC2)CC1.
What is the InChIKey of 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one?
The InChIKey is RPRAEJWCVIGOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-20(2)18-28-14-16-29(17-15-28)24(31)22-4-3-12-27(13-8-23(30)26-11-7-22)19-21-5-9-25-10-6-21/h5-6,9-10,20,22H,3-4,7-8,11-19H2,1-2H3,(H,26,30).
What are the key properties of 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one?
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one has a molecular weight of 429.61 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110199537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).