3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one

C53H82N6O2 — CID 11411841

IUPAC3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCCCCCCCCN2CN(c4ccccc4)C4(CCN(C5CCC(C(C)C)CC5)CC4)C2=O)CN3c2ccccc2)CC1
InChIInChI=1S/C53H82N6O2/c1-42(2)44-22-26-46(27-23-44)54-36-30-52(31-37-54)50(60)56(40-58(52)48-18-12-10-13-19-48)34-16-8-6-5-7-9-17-35-57-41-59(49-20-14-11-15-21-49)53(51(57)61)32-38-55(39-33-53)47-28-24-45(25-29-47)43(3)4/h10-15,18-21,42-47H,5-9,16-17,22-41H2,1-4H3
InChIKeyIVBLWRFBFZGLIU-UHFFFAOYSA-N
MW835.28 g/mol
LogP10.43
Rot. Bonds16

About 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one

3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 11411841) has the molecular formula C53H82N6O2 and a molecular weight of 835.28 g/mol. Its IUPAC name is 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID11411841
Molecular FormulaC53H82N6O2
Molecular Weight835.28 g/mol
Exact Mass834.65
IUPAC Name3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCCCCCCCCN2CN(c4ccccc4)C4(CCN(C5CCC(C(C)C)CC5)CC4)C2=O)CN3c2ccccc2)CC1
InChIInChI=1S/C53H82N6O2/c1-42(2)44-22-26-46(27-23-44)54-36-30-52(31-37-54)50(60)56(40-58(52)48-18-12-10-13-19-48)34-16-8-6-5-7-9-17-35-57-41-59(49-20-14-11-15-21-49)53(51(57)61)32-38-55(39-33-53)47-28-24-45(25-29-47)43(3)4/h10-15,18-21,42-47H,5-9,16-17,22-41H2,1-4H3
InChIKeyIVBLWRFBFZGLIU-UHFFFAOYSA-N
XLogP10.43
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.28
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 11411841) is 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCCCCCCCCN2CN(c4ccccc4)C4(CCN(C5CCC(C(C)C)CC5)CC4)C2=O)CN3c2ccccc2)CC1.
What is the InChIKey of 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is IVBLWRFBFZGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H82N6O2/c1-42(2)44-22-26-46(27-23-44)54-36-30-52(31-37-54)50(60)56(40-58(52)48-18-12-10-13-19-48)34-16-8-6-5-7-9-17-35-57-41-59(49-20-14-11-15-21-49)53(51(57)61)32-38-55(39-33-53)47-28-24-45(25-29-47)43(3)4/h10-15,18-21,42-47H,5-9,16-17,22-41H2,1-4H3.
What are the key properties of 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?
3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 835.28 g/mol, XLogP of 10.43, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-oxo-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-3-yl]nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 11411841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).