4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine

C41H80N4 — CID 155459364

IUPAC4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine
SMILESCCN1CCC(C(C)(CCC(C)(C)C2CCN(C)CC2)C(C)(C)C2CCN(C(C)C)CC2CC(C)(C)C2CCCN(C)C2)CC1
InChIInChI=1S/C41H80N4/c1-13-44-26-18-35(19-27-44)41(10,22-21-38(4,5)34-16-24-42(11)25-17-34)40(8,9)37-20-28-45(32(2)3)30-33(37)29-39(6,7)36-15-14-23-43(12)31-36/h32-37H,13-31H2,1-12H3
InChIKeyJGSFINUCPFRCDU-UHFFFAOYSA-N
MW629.12 g/mol
LogP9.00
Rot. Bonds12

About 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine

4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine (PubChem CID 155459364) has the molecular formula C41H80N4 and a molecular weight of 629.12 g/mol. Its IUPAC name is 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine
PubChem CID155459364
Molecular FormulaC41H80N4
Molecular Weight629.12 g/mol
Exact Mass628.64
IUPAC Name4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine
SMILESCCN1CCC(C(C)(CCC(C)(C)C2CCN(C)CC2)C(C)(C)C2CCN(C(C)C)CC2CC(C)(C)C2CCCN(C)C2)CC1
InChIInChI=1S/C41H80N4/c1-13-44-26-18-35(19-27-44)41(10,22-21-38(4,5)34-16-24-42(11)25-17-34)40(8,9)37-20-28-45(32(2)3)30-33(37)29-39(6,7)36-15-14-23-43(12)31-36/h32-37H,13-31H2,1-12H3
InChIKeyJGSFINUCPFRCDU-UHFFFAOYSA-N
XLogP9.00
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.12
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine?
The IUPAC name of 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine (CID 155459364) is 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine?
The canonical SMILES for 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine is CCN1CCC(C(C)(CCC(C)(C)C2CCN(C)CC2)C(C)(C)C2CCN(C(C)C)CC2CC(C)(C)C2CCCN(C)C2)CC1.
What is the InChIKey of 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine?
The InChIKey is JGSFINUCPFRCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80N4/c1-13-44-26-18-35(19-27-44)41(10,22-21-38(4,5)34-16-24-42(11)25-17-34)40(8,9)37-20-28-45(32(2)3)30-33(37)29-39(6,7)36-15-14-23-43(12)31-36/h32-37H,13-31H2,1-12H3.
What are the key properties of 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine?
4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine has a molecular weight of 629.12 g/mol, XLogP of 9.00, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethylpiperidin-4-yl)-2,3,6-trimethyl-6-(1-methylpiperidin-4-yl)heptan-2-yl]-3-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]-1-propan-2-ylpiperidine is sourced from PubChem (CID 155459364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).