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

C31H51N3O2 — CID 163047988

IUPAC2-[(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
SMILESCC(C)C[C@@H]1CC[C@@]2(C1)C[C@@H](Cc1ccc(N)nc1)C[C@H]([C@@]13CC[C@@H](C(C)(C)O1)[C@](N)(CCO)C3)C2
InChIInChI=1S/C31H51N3O2/c1-21(2)13-22-7-9-29(16-22)17-24(14-23-5-6-27(32)34-19-23)15-25(18-29)31-10-8-26(28(3,4)36-31)30(33,20-31)11-12-35/h5-6,19,21-22,24-26,35H,7-18,20,33H2,1-4H3,(H2,32,34)/t22-,24-,25-,26-,29+,30-,31-/m0/s1
InChIKeyGXWSFFWNPPLHIM-OZOWZCLZSA-N
MW497.77 g/mol
LogP5.88
Rot. Bonds7

About 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

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 (PubChem CID 163047988) has the molecular formula C31H51N3O2 and a molecular weight of 497.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163047988
Molecular FormulaC31H51N3O2
Molecular Weight497.77 g/mol
Exact Mass497.40
IUPAC Name2-[(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
SMILESCC(C)C[C@@H]1CC[C@@]2(C1)C[C@@H](Cc1ccc(N)nc1)C[C@H]([C@@]13CC[C@@H](C(C)(C)O1)[C@](N)(CCO)C3)C2
InChIInChI=1S/C31H51N3O2/c1-21(2)13-22-7-9-29(16-22)17-24(14-23-5-6-27(32)34-19-23)15-25(18-29)31-10-8-26(28(3,4)36-31)30(33,20-31)11-12-35/h5-6,19,21-22,24-26,35H,7-18,20,33H2,1-4H3,(H2,32,34)/t22-,24-,25-,26-,29+,30-,31-/m0/s1
InChIKeyGXWSFFWNPPLHIM-OZOWZCLZSA-N
XLogP5.88
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine
CID 162794568
N-[4-[(6-amino-3-pyridinyl)methyl]cyclohexyl]-5-propan-2-ylpyrimidin-2-amine
CID 166889012
[(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
[1-[(6-amino-3-pyridinyl)methyl]piperidin-4-yl]methanol
CID 62176467
5-[3-(cyclobutylamino)butyl]pyridin-2-amine
CID 69324744
5-[[(1R,3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]cyclopentyl]methyl]pyridin-2-amine
CID 158028190
5-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]cyclopentyl]methyl]pyridin-2-amine
CID 158028191
3-(2-methylpropyl)-1-(3-phenylpropyl)cyclohexan-1-amine
CID 107430007
3-(6-amino-3-pyridinyl)-1-[(1R)-2-tert-butylcyclopropyl]propan-1-one
CID 71084396
[9-(pyridin-3-ylmethyl)spiro[5.5]undecan-3-yl]methanol
CID 15234849
5-[(4-propan-2-ylpiperidin-1-yl)methyl]pyridin-2-amine
CID 104870271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H]1CC[C@@]2(C1)C[C@@H](Cc1ccc(N)nc1)C[C@H]([C@@]13CC[C@@H](C(C)(C)O1)[C@](N)(CCO)C3)C2.
What is the InChIKey of 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?
The InChIKey is GXWSFFWNPPLHIM-OZOWZCLZSA-N. The full InChI is InChI=1S/C31H51N3O2/c1-21(2)13-22-7-9-29(16-22)17-24(14-23-5-6-27(32)34-19-23)15-25(18-29)31-10-8-26(28(3,4)36-31)30(33,20-31)11-12-35/h5-6,19,21-22,24-26,35H,7-18,20,33H2,1-4H3,(H2,32,34)/t22-,24-,25-,26-,29+,30-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.77 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163047988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).