3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione

C26H35N5O3 — CID 5309896

IUPAC3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESO=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H35N5O3/c32-24-22(23(25(24)33)30-12-4-1-5-13-30)28-18-19-7-9-20(10-8-19)26(34)31-16-14-29(15-17-31)21-6-2-3-11-27-21/h2-3,6,11,19-20,28H,1,4-5,7-10,12-18H2
InChIKeyNOMBHUGVIVEAMT-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.23
Rot. Bonds6

About 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione

3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 5309896) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID5309896
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESO=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H35N5O3/c32-24-22(23(25(24)33)30-12-4-1-5-13-30)28-18-19-7-9-20(10-8-19)26(34)31-16-14-29(15-17-31)21-6-2-3-11-27-21/h2-3,6,11,19-20,28H,1,4-5,7-10,12-18H2
InChIKeyNOMBHUGVIVEAMT-UHFFFAOYSA-N
XLogP2.23
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

(4-propan-2-ylcyclohexyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 167400923
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56809257
cyclohexyl-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 52507166
N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23602043
oxolan-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854828
cyclopropyl-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]piperidin-1-yl]methanone
CID 42194632
2-(cyclopropylmethylamino)-N-(1-pyridin-2-ylpiperidin-4-yl)acetamide
CID 60867246
(1-methylpiperidin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854882
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 3681923
(4-pyridin-2-ylpiperazin-1-yl)-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
CID 3239277
N-(cyclopentylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
CID 62573579
6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
CID 22588222

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione (CID 5309896) is 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione is O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is NOMBHUGVIVEAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c32-24-22(23(25(24)33)30-12-4-1-5-13-30)28-18-19-7-9-20(10-8-19)26(34)31-16-14-29(15-17-31)21-6-2-3-11-27-21/h2-3,6,11,19-20,28H,1,4-5,7-10,12-18H2.
What are the key properties of 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione?
3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 465.60 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 5309896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).