2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine

C29H40N6O3 — CID 74990008

IUPAC2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine
SMILESNC(N)=NCCCC1NC(=O)N(C(CC2CCCCC2)C(=O)N2CCC3(C=Cc4ccccc43)CC2)C1=O
InChIInChI=1S/C29H40N6O3/c30-27(31)32-16-6-11-23-25(36)35(28(38)33-23)24(19-20-7-2-1-3-8-20)26(37)34-17-14-29(15-18-34)13-12-21-9-4-5-10-22(21)29/h4-5,9-10,12-13,20,23-24H,1-3,6-8,11,14-19H2,(H,33,38)(H4,30,31,32)
InChIKeyIWWFHDRZZLWBNU-UHFFFAOYSA-N
MW520.68 g/mol
LogP2.89
Rot. Bonds8

About 2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine

2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine (PubChem CID 74990008) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine
PubChem CID74990008
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine
SMILESNC(N)=NCCCC1NC(=O)N(C(CC2CCCCC2)C(=O)N2CCC3(C=Cc4ccccc43)CC2)C1=O
InChIInChI=1S/C29H40N6O3/c30-27(31)32-16-6-11-23-25(36)35(28(38)33-23)24(19-20-7-2-1-3-8-20)26(37)34-17-14-29(15-18-34)13-12-21-9-4-5-10-22(21)29/h4-5,9-10,12-13,20,23-24H,1-3,6-8,11,14-19H2,(H,33,38)(H4,30,31,32)
InChIKeyIWWFHDRZZLWBNU-UHFFFAOYSA-N
XLogP2.89
TPSA134.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine?
The IUPAC name of 2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine (CID 74990008) is 2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine is NC(N)=NCCCC1NC(=O)N(C(CC2CCCCC2)C(=O)N2CCC3(C=Cc4ccccc43)CC2)C1=O.
What is the InChIKey of 2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine?
The InChIKey is IWWFHDRZZLWBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3/c30-27(31)32-16-6-11-23-25(36)35(28(38)33-23)24(19-20-7-2-1-3-8-20)26(37)34-17-14-29(15-18-34)13-12-21-9-4-5-10-22(21)29/h4-5,9-10,12-13,20,23-24H,1-3,6-8,11,14-19H2,(H,33,38)(H4,30,31,32).
What are the key properties of 2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine?
2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine has a molecular weight of 520.68 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine is sourced from PubChem (CID 74990008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).