[(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

C29H47N3O2 — CID 163169223

IUPAC[(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
SMILESCC1(C)O[C@@]2([C@H]3C[C@@H](CC4=CNC(N)C=C4)CC4(CCCC4)C3)C[C@@H]3CC[C@H](CO)[C@](N)(C2)[C@@H]31
InChIInChI=1S/C29H47N3O2/c1-26(2)25-21-6-7-22(17-33)29(25,31)18-28(14-21,34-26)23-12-20(11-19-5-8-24(30)32-16-19)13-27(15-23)9-3-4-10-27/h5,8,16,20-25,32-33H,3-4,6-7,9-15,17-18,30-31H2,1-2H3/t20-,21+,22-,23+,24?,25+,28+,29-/m1/s1
InChIKeyURFUEAASHGCKEN-SZSKPXKCSA-N
MW469.71 g/mol
LogP4.35
Rot. Bonds4

About [(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

[(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 (PubChem CID 163169223) has the molecular formula C29H47N3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163169223
Molecular FormulaC29H47N3O2
Molecular Weight469.71 g/mol
Exact Mass469.37
IUPAC Name[(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
SMILESCC1(C)O[C@@]2([C@H]3C[C@@H](CC4=CNC(N)C=C4)CC4(CCCC4)C3)C[C@@H]3CC[C@H](CO)[C@](N)(C2)[C@@H]31
InChIInChI=1S/C29H47N3O2/c1-26(2)25-21-6-7-22(17-33)29(25,31)18-28(14-21,34-26)23-12-20(11-19-5-8-24(30)32-16-19)13-27(15-23)9-3-4-10-27/h5,8,16,20-25,32-33H,3-4,6-7,9-15,17-18,30-31H2,1-2H3/t20-,21+,22-,23+,24?,25+,28+,29-/m1/s1
InChIKeyURFUEAASHGCKEN-SZSKPXKCSA-N
XLogP4.35
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[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
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
(3-amino-1-cyclopentyl-9,9-dimethyl-10-oxatricyclo[5.3.1.03,8]undecan-4-yl)methanol
CID 162839928
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
[(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-[(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
[(1S,2R,3'R,4R,6R,7S,18S,19S,22R,23R,24R,28S)-23-amino-28-(2-amino-1,2-dihydropyridin-5-yl)-25,25-dimethyl-3'-(2-methylpropyl)spiro[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 163129799
[(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
[(1R,2S)-2-amino-2-methylcyclohexyl]methanol;hydrochloride
CID 17039395
[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
CID 162828806
(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162833164

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@]2([C@H]3C[C@@H](CC4=CNC(N)C=C4)CC4(CCCC4)C3)C[C@@H]3CC[C@H](CO)[C@](N)(C2)[C@@H]31.
What is the InChIKey of [(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?
The InChIKey is URFUEAASHGCKEN-SZSKPXKCSA-N. The full InChI is InChI=1S/C29H47N3O2/c1-26(2)25-21-6-7-22(17-33)29(25,31)18-28(14-21,34-26)23-12-20(11-19-5-8-24(30)32-16-19)13-27(15-23)9-3-4-10-27/h5,8,16,20-25,32-33H,3-4,6-7,9-15,17-18,30-31H2,1-2H3/t20-,21+,22-,23+,24?,25+,28+,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 469.71 g/mol, XLogP of 4.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163169223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).