3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone

C27H36N2O — CID 137436324

IUPAC3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone
SMILESC[C@]12CC3CC4(C(=O)N5CCC6(CCNCC6)CC5)CC31[C@](c1ccccc1)(C4)C2
InChIInChI=1S/C27H36N2O/c1-23-15-21-16-25(22(30)29-13-9-24(10-14-29)7-11-28-12-8-24)18-26(17-23,27(21,23)19-25)20-5-3-2-4-6-20/h2-6,21,28H,7-19H2,1H3/t21?,23-,25?,26+,27?/m1/s1
InChIKeyQTVNWEPEMFJGCY-ZMUZLPOUSA-N
MW404.60 g/mol
LogP4.52
Rot. Bonds2

About 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone

3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone (PubChem CID 137436324) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone.

Molecular Properties

Compound Name3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone
PubChem CID137436324
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone
SMILESC[C@]12CC3CC4(C(=O)N5CCC6(CCNCC6)CC5)CC31[C@](c1ccccc1)(C4)C2
InChIInChI=1S/C27H36N2O/c1-23-15-21-16-25(22(30)29-13-9-24(10-14-29)7-11-28-12-8-24)18-26(17-23,27(21,23)19-25)20-5-3-2-4-6-20/h2-6,21,28H,7-19H2,1H3/t21?,23-,25?,26+,27?/m1/s1
InChIKeyQTVNWEPEMFJGCY-ZMUZLPOUSA-N
XLogP4.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone with MolForge

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Related Compounds

2,7-diazaspiro[3.5]nonan-7-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone
CID 162525952
1,8-diazaspiro[4.5]decan-8-yl-[(3S,5R,8R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone
CID 142519887
[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl)methanone
CID 130269979
2,7-diazaspiro[3.5]nonan-7-yl-(7-methyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanone
CID 163701318
2,7-diazaspiro[4.4]nonan-2-yl-(1-phenylcyclobutyl)methanone
CID 82038165
[(3R)-3-aminopiperidin-1-yl]-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methanone
CID 142519838
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone
CID 107220719
3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 66701088
(3-phenyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-pyrrolidin-1-ylmethanone
CID 142519925
(1-phenylcyclobutyl)-piperazin-1-ylmethanone
CID 110463899
(1-methyl-4-phenylpiperidin-4-yl)-piperazin-1-ylmethanone
CID 59716936
[4-(2-methylphenyl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone
CID 63141362

Frequently Asked Questions

What is the IUPAC name of 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone?
The IUPAC name of 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone (CID 137436324) is 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone.
What is the SMILES notation for 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone?
The canonical SMILES for 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone is C[C@]12CC3CC4(C(=O)N5CCC6(CCNCC6)CC5)CC31[C@](c1ccccc1)(C4)C2.
What is the InChIKey of 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone?
The InChIKey is QTVNWEPEMFJGCY-ZMUZLPOUSA-N. The full InChI is InChI=1S/C27H36N2O/c1-23-15-21-16-25(22(30)29-13-9-24(10-14-29)7-11-28-12-8-24)18-26(17-23,27(21,23)19-25)20-5-3-2-4-6-20/h2-6,21,28H,7-19H2,1H3/t21?,23-,25?,26+,27?/m1/s1.
What are the key properties of 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone?
3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone has a molecular weight of 404.60 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazaspiro[5.5]undecan-3-yl-[(3S,5R)-5-methyl-3-phenyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methanone is sourced from PubChem (CID 137436324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).