[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

C40H53N5O3 — CID 10283086

IUPAC[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
SMILESCC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIInChI=1S/C40H53N5O3/c1-39(48-38(47)42-36-21-13-12-20-35(36)33-16-8-6-9-17-33)22-28-43(29-23-39)26-14-4-2-3-5-15-27-44-30-24-40(25-31-44)37(46)41-32-45(40)34-18-10-7-11-19-34/h6-13,16-21H,2-5,14-15,22-32H2,1H3,(H,41,46)(H,42,47)
InChIKeyAHYUOLDSKBECJZ-UHFFFAOYSA-N
MW651.90 g/mol
LogP7.53
Rot. Bonds13

About [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

[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 (PubChem CID 10283086) has the molecular formula C40H53N5O3 and a molecular weight of 651.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10283086
Molecular FormulaC40H53N5O3
Molecular Weight651.90 g/mol
Exact Mass651.41
IUPAC Name[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
SMILESCC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIInChI=1S/C40H53N5O3/c1-39(48-38(47)42-36-21-13-12-20-35(36)33-16-8-6-9-17-33)22-28-43(29-23-39)26-14-4-2-3-5-15-27-44-30-24-40(25-31-44)37(46)41-32-45(40)34-18-10-7-11-19-34/h6-13,16-21H,2-5,14-15,22-32H2,1H3,(H,41,46)(H,42,47)
InChIKeyAHYUOLDSKBECJZ-UHFFFAOYSA-N
XLogP7.53
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1.
What is the InChIKey of [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?
The InChIKey is AHYUOLDSKBECJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O3/c1-39(48-38(47)42-36-21-13-12-20-35(36)33-16-8-6-9-17-33)22-28-43(29-23-39)26-14-4-2-3-5-15-27-44-30-24-40(25-31-44)37(46)41-32-45(40)34-18-10-7-11-19-34/h6-13,16-21H,2-5,14-15,22-32H2,1H3,(H,41,46)(H,42,47).
What are the key properties of [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?
[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 has a molecular weight of 651.90 g/mol, XLogP of 7.53, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10283086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).