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

C27H42N4O3 — CID 23602046

IUPAC3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESO=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H42N4O3/c32-25-23(24(26(25)33)30-15-5-2-6-16-30)28-19-20-7-9-21(10-8-20)27(34)31-17-11-22(12-18-31)29-13-3-1-4-14-29/h20-22,28H,1-19H2
InChIKeyVXNKTGBFTJRIQF-UHFFFAOYSA-N
MW470.66 g/mol
LogP2.97
Rot. Bonds6

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

3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 23602046) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID23602046
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Name3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESO=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H42N4O3/c32-25-23(24(26(25)33)30-15-5-2-6-16-30)28-19-20-7-9-21(10-8-20)27(34)31-17-11-22(12-18-31)29-13-3-1-4-14-29/h20-22,28H,1-19H2
InChIKeyVXNKTGBFTJRIQF-UHFFFAOYSA-N
XLogP2.97
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione (CID 23602046) is 3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione is O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is VXNKTGBFTJRIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3/c32-25-23(24(26(25)33)30-15-5-2-6-16-30)28-19-20-7-9-21(10-8-20)27(34)31-17-11-22(12-18-31)29-13-3-1-4-14-29/h20-22,28H,1-19H2.
What are the key properties of 3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione?
3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 470.66 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-4-[[4-(4-piperidin-1-ylpiperidine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23602046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).