1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine

C44H70N4O2 — CID 10963509

IUPAC1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine
SMILESCOc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIInChI=1S/C44H70N4O2/c1-49-43-15-9-7-13-41(43)35-47-31-21-39(22-32-47)37-17-27-45(28-18-37)25-11-5-3-4-6-12-26-46-29-19-38(20-30-46)40-23-33-48(34-24-40)36-42-14-8-10-16-44(42)50-2/h7-10,13-16,37-40H,3-6,11-12,17-36H2,1-2H3
InChIKeyHECAWZFPXYNICY-UHFFFAOYSA-N
MW687.07 g/mol
LogP8.59
Rot. Bonds17

About 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine

1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine (PubChem CID 10963509) has the molecular formula C44H70N4O2 and a molecular weight of 687.07 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine
PubChem CID10963509
Molecular FormulaC44H70N4O2
Molecular Weight687.07 g/mol
Exact Mass686.55
IUPAC Name1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine
SMILESCOc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIInChI=1S/C44H70N4O2/c1-49-43-15-9-7-13-41(43)35-47-31-21-39(22-32-47)37-17-27-45(28-18-37)25-11-5-3-4-6-12-26-46-29-19-38(20-30-46)40-23-33-48(34-24-40)36-42-14-8-10-16-44(42)50-2/h7-10,13-16,37-40H,3-6,11-12,17-36H2,1-2H3
InChIKeyHECAWZFPXYNICY-UHFFFAOYSA-N
XLogP8.59
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.07
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine with MolForge

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Related Compounds

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CID 104943
(2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine
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(2R,3R)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]quinuclidin-3-amine
CID 490428
Ezlopitant, dehydro-
CID 6426122
1-[(2-Methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
CID 10913695
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CID 11129974
(5S,9S)-4-[(2-methoxyphenyl)methyl]-9-phenyl-1,4-diazabicyclo[3.3.1]nonane
CID 44346234
(2S,3S)-3-[(2-methoxyphenyl)methoxy]-2-phenyl-1-azabicyclo[2.2.2]octane
CID 73352606
Methoctramine free base
CID 4108
(2S,3R)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 14986134
1-Benzyl-4-(2-methoxyphenyl)piperidine
CID 2729500

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine (CID 10963509) is 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine is COc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine?
The InChIKey is HECAWZFPXYNICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N4O2/c1-49-43-15-9-7-13-41(43)35-47-31-21-39(22-32-47)37-17-27-45(28-18-37)25-11-5-3-4-6-12-26-46-29-19-38(20-30-46)40-23-33-48(34-24-40)36-42-14-8-10-16-44(42)50-2/h7-10,13-16,37-40H,3-6,11-12,17-36H2,1-2H3.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine?
1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine has a molecular weight of 687.07 g/mol, XLogP of 8.59, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-4-[1-[8-[4-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]piperidin-1-yl]octyl]piperidin-4-yl]piperidine is sourced from PubChem (CID 10963509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).