[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

C29H47N3O2 — CID 163169222

IUPAC[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
SMILESCC1(C)OC2(C3CC(CC4=CNC(N)C=C4)CC4(CCCC4)C3)CC3CCC(CO)C(N)(C2)C31
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
InChIKeyURFUEAASHGCKEN-UHFFFAOYSA-N
MW469.71 g/mol
LogP4.35
Rot. Bonds4

About [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

[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 (PubChem CID 163169222) has the molecular formula C29H47N3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163169222
Molecular FormulaC29H47N3O2
Molecular Weight469.71 g/mol
Exact Mass469.37
IUPAC Name[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
SMILESCC1(C)OC2(C3CC(CC4=CNC(N)C=C4)CC4(CCCC4)C3)CC3CCC(CO)C(N)(C2)C31
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
InChIKeyURFUEAASHGCKEN-UHFFFAOYSA-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 [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)OC2(C3CC(CC4=CNC(N)C=C4)CC4(CCCC4)C3)CC3CCC(CO)C(N)(C2)C31.
What is the InChIKey of [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?
The InChIKey is URFUEAASHGCKEN-UHFFFAOYSA-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.
What are the key properties of [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?
[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 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 [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 is sourced from PubChem (CID 163169222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).