N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide

C28H46N2O2 — CID 76517197

IUPACN-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide
SMILESCC1CCC2(NC1)OC1CC3C4CCC5CC(NC=O)CCC5(C)C4CCC3(C)C1C2C
InChIInChI=1S/C28H46N2O2/c1-17-7-12-28(30-15-17)18(2)25-24(32-28)14-23-21-6-5-19-13-20(29-16-31)8-10-26(19,3)22(21)9-11-27(23,25)4/h16-25,30H,5-15H2,1-4H3,(H,29,31)
InChIKeyMLCXTFQPDZWGTQ-UHFFFAOYSA-N
MW442.69 g/mol
LogP5.12
Rot. Bonds2

About N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide

N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide (PubChem CID 76517197) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide.

Molecular Properties

Compound NameN-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide
PubChem CID76517197
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC NameN-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide
SMILESCC1CCC2(NC1)OC1CC3C4CCC5CC(NC=O)CCC5(C)C4CCC3(C)C1C2C
InChIInChI=1S/C28H46N2O2/c1-17-7-12-28(30-15-17)18(2)25-24(32-28)14-23-21-6-5-19-13-20(29-16-31)8-10-26(19,3)22(21)9-11-27(23,25)4/h16-25,30H,5-15H2,1-4H3,(H,29,31)
InChIKeyMLCXTFQPDZWGTQ-UHFFFAOYSA-N
XLogP5.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176807201
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176806727
(1S,2R,4R,5'R,6R,7R,8S,9R,12R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 154828115
(1R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 5321368
(1R,2R,4R,5'R,6R,7S,8S,9S,12R,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 125036664
(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 6713949
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine
CID 90675776
(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine
CID 162896229
(6R,7S,9S,13S,16S)-5',7,9,13-tetramethyl-16-propan-2-yloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 59766543
3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-oxo-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
CID 176807364
3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
CID 176807093
3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
CID 176807335

Frequently Asked Questions

What is the IUPAC name of N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide?
The IUPAC name of N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide (CID 76517197) is N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide.
What is the SMILES notation for N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide?
The canonical SMILES for N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide is CC1CCC2(NC1)OC1CC3C4CCC5CC(NC=O)CCC5(C)C4CCC3(C)C1C2C.
What is the InChIKey of N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide?
The InChIKey is MLCXTFQPDZWGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O2/c1-17-7-12-28(30-15-17)18(2)25-24(32-28)14-23-21-6-5-19-13-20(29-16-31)8-10-26(19,3)22(21)9-11-27(23,25)4/h16-25,30H,5-15H2,1-4H3,(H,29,31).
What are the key properties of N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide?
N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide has a molecular weight of 442.69 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)formamide is sourced from PubChem (CID 76517197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).