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

C28H47N3O2 — CID 163161661

IUPAC3-[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
SMILESCC1(C)OC2(C3CC(CC4=CNC(N)C=C4)CC4(CCCC4)C3)CCC1C(N)(CCCO)C2
InChIInChI=1S/C28H47N3O2/c1-25(2)23-8-12-28(33-25,19-27(23,30)11-5-13-32)22-15-21(14-20-6-7-24(29)31-18-20)16-26(17-22)9-3-4-10-26/h6-7,18,21-24,31-32H,3-5,8-17,19,29-30H2,1-2H3
InChIKeyRFWGAXDHTKPMCK-UHFFFAOYSA-N
MW457.70 g/mol
LogP4.50
Rot. Bonds6

About 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

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 (PubChem CID 163161661) has the molecular formula C28H47N3O2 and a molecular weight of 457.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID163161661
Molecular FormulaC28H47N3O2
Molecular Weight457.70 g/mol
Exact Mass457.37
IUPAC Name3-[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
SMILESCC1(C)OC2(C3CC(CC4=CNC(N)C=C4)CC4(CCCC4)C3)CCC1C(N)(CCCO)C2
InChIInChI=1S/C28H47N3O2/c1-25(2)23-8-12-28(33-25,19-27(23,30)11-5-13-32)22-15-21(14-20-6-7-24(29)31-18-20)16-26(17-22)9-3-4-10-26/h6-7,18,21-24,31-32H,3-5,8-17,19,29-30H2,1-2H3
InChIKeyRFWGAXDHTKPMCK-UHFFFAOYSA-N
XLogP4.50
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.70
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
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-[(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
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
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
[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
CID 162828806
3-[1-(3-hydroxypropyl)-4,4-dimethylcyclohexyl]propan-1-ol
CID 139787359
[(1S,2S,6S,7R,18R,19S,22S,23R,24R,28R)-23-amino-28-(2-amino-1,2-dihydropyridin-5-yl)-25,25-dimethylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosa-8(17),9(14),10,12,15-pentaene-4,1'-cyclopentane]-22-yl]methanol
CID 163182504
2-(2-amino-7,9,9-trimethyl-8-oxatricyclo[5.2.2.02,6]undec-4-en-3-yl)ethanol
CID 162884858
(3-amino-1-cyclopentyl-9,9-dimethyl-10-oxatricyclo[5.3.1.03,8]undecan-4-yl)methanol
CID 162839928
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC2(C3CC(CC4=CNC(N)C=C4)CC4(CCCC4)C3)CCC1C(N)(CCCO)C2.
What is the InChIKey of 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?
The InChIKey is RFWGAXDHTKPMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O2/c1-25(2)23-8-12-28(33-25,19-27(23,30)11-5-13-32)22-15-21(14-20-6-7-24(29)31-18-20)16-26(17-22)9-3-4-10-26/h6-7,18,21-24,31-32H,3-5,8-17,19,29-30H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 457.70 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163161661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).