[1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

C39H54N4O2 — CID 10145598

IUPAC[1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCCCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C39H54N4O2/c1-39(45-38(44)40-37-22-14-13-21-36(37)34-19-11-8-12-20-34)24-29-42(30-25-39)27-16-6-4-3-5-15-26-41(2)35-23-28-43(32-35)31-33-17-9-7-10-18-33/h7-14,17-22,35H,3-6,15-16,23-32H2,1-2H3,(H,40,44)/t35-/m0/s1
InChIKeyGRGBQQARXVNSSI-DHUJRADRSA-N
MW610.89 g/mol
LogP8.30
Rot. Bonds15

About [1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10145598) has the molecular formula C39H54N4O2 and a molecular weight of 610.89 g/mol. Its IUPAC name is [1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10145598
Molecular FormulaC39H54N4O2
Molecular Weight610.89 g/mol
Exact Mass610.42
IUPAC Name[1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCCCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1)[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C39H54N4O2/c1-39(45-38(44)40-37-22-14-13-21-36(37)34-19-11-8-12-20-34)24-29-42(30-25-39)27-16-6-4-3-5-15-26-41(2)35-23-28-43(32-35)31-33-17-9-7-10-18-33/h7-14,17-22,35H,3-6,15-16,23-32H2,1-2H3,(H,40,44)/t35-/m0/s1
InChIKeyGRGBQQARXVNSSI-DHUJRADRSA-N
XLogP8.30
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.89
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10282400
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[4-methyl-1-[8-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10283086
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CID 10168742
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
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[1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
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[1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10438750
[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610652
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
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CID 58058123
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532

Frequently Asked Questions

What is the IUPAC name of [1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10145598) is [1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1)[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of [1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is GRGBQQARXVNSSI-DHUJRADRSA-N. The full InChI is InChI=1S/C39H54N4O2/c1-39(45-38(44)40-37-22-14-13-21-36(37)34-19-11-8-12-20-34)24-29-42(30-25-39)27-16-6-4-3-5-15-26-41(2)35-23-28-43(32-35)31-33-17-9-7-10-18-33/h7-14,17-22,35H,3-6,15-16,23-32H2,1-2H3,(H,40,44)/t35-/m0/s1.
What are the key properties of [1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 610.89 g/mol, XLogP of 8.30, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10145598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).