2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol

C29H51N3O2 — CID 163151045

IUPAC2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol
SMILESC[C@@]12CCC[C@H]3C[C@@]([C@H]4C[C@H](CC5CCC(N)NC5)CC5(CCCC5)C4)(C[C@@](N)(CCO)[C@@H]31)O2
InChIInChI=1S/C29H51N3O2/c1-26-8-4-5-22-16-29(34-26,19-28(31,11-12-33)25(22)26)23-14-21(13-20-6-7-24(30)32-18-20)15-27(17-23)9-2-3-10-27/h20-25,32-33H,2-19,30-31H2,1H3/t20?,21-,22-,23-,24?,25-,26+,28-,29-/m0/s1
InChIKeyCRDLFPLMMSFOSB-WSKYFXTHSA-N
MW473.75 g/mol
LogP4.46
Rot. Bonds5

About 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol

2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol (PubChem CID 163151045) has the molecular formula C29H51N3O2 and a molecular weight of 473.75 g/mol. Its IUPAC name is 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol
PubChem CID163151045
Molecular FormulaC29H51N3O2
Molecular Weight473.75 g/mol
Exact Mass473.40
IUPAC Name2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol
SMILESC[C@@]12CCC[C@H]3C[C@@]([C@H]4C[C@H](CC5CCC(N)NC5)CC5(CCCC5)C4)(C[C@@](N)(CCO)[C@@H]31)O2
InChIInChI=1S/C29H51N3O2/c1-26-8-4-5-22-16-29(34-26,19-28(31,11-12-33)25(22)26)23-14-21(13-20-6-7-24(30)32-18-20)15-27(17-23)9-2-3-10-27/h20-25,32-33H,2-19,30-31H2,1H3/t20?,21-,22-,23-,24?,25-,26+,28-,29-/m0/s1
InChIKeyCRDLFPLMMSFOSB-WSKYFXTHSA-N
XLogP4.46
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.75
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 163131295
3-[5-amino-1-[7-[(2-amino-1,2-dihydropyridin-5-yl)methyl]spiro[4.5]decan-9-yl]-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]propan-1-ol
CID 163161661
[(1S,3R,4S,7S,8R)-3-amino-1-[(7R,9S)-7-[(2-amino-1,2-dihydropyridin-5-yl)methyl]spiro[4.5]decan-9-yl]-9,9-dimethyl-10-oxatricyclo[5.3.1.03,8]undecan-4-yl]methanol
CID 163169223
[3-amino-1-[7-[(2-amino-1,2-dihydropyridin-5-yl)methyl]spiro[4.5]decan-9-yl]-9,9-dimethyl-10-oxatricyclo[5.3.1.03,8]undecan-4-yl]methanol
CID 163169222
[(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium
CID 163172098
[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-23-amino-28-(6-aminopiperidin-3-yl)-25-cyclopentyl-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-22-yl]methanol
CID 163154467
2-[(1S,4R,5S)-5-amino-1-[(3S,5R,7S,9S)-7-[(6-amino-3-pyridinyl)methyl]-3-(2-methylpropyl)spiro[4.5]decan-9-yl]-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 163047988
[(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium
CID 163175643
2-[(1S,3R,4R,5S)-5-amino-1-[(1S,3S)-3-[(2-amino-1,2-dihydropyridin-5-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 163180942
2-[(3aR,6aS)-2-(hydroxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]ethanol
CID 130891755
(3-amino-1-cyclopentyl-9,9-dimethyl-10-oxatricyclo[5.3.1.03,8]undecan-4-yl)methanol
CID 162839928
[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
CID 162828806

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol?
The IUPAC name of 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol (CID 163151045) is 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol.
What is the SMILES notation for 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol?
The canonical SMILES for 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol is C[C@@]12CCC[C@H]3C[C@@]([C@H]4C[C@H](CC5CCC(N)NC5)CC5(CCCC5)C4)(C[C@@](N)(CCO)[C@@H]31)O2.
What is the InChIKey of 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol?
The InChIKey is CRDLFPLMMSFOSB-WSKYFXTHSA-N. The full InChI is InChI=1S/C29H51N3O2/c1-26-8-4-5-22-16-29(34-26,19-28(31,11-12-33)25(22)26)23-14-21(13-20-6-7-24(30)32-18-20)15-27(17-23)9-2-3-10-27/h20-25,32-33H,2-19,30-31H2,1H3/t20?,21-,22-,23-,24?,25-,26+,28-,29-/m0/s1.
What are the key properties of 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol?
2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol has a molecular weight of 473.75 g/mol, XLogP of 4.46, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol is sourced from PubChem (CID 163151045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).