6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C36H54N8O7 — CID 158278343

IUPAC6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CN(C(=O)c1ccc(N)nc1)C2.CC(C)(C)OC(=O)N1C2CCCC1CNC2.Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C18H26N4O3.C12H22N2O2.C6H6N2O2/c1-18(2,3)25-17(24)22-13-5-4-6-14(22)11-21(10-13)16(23)12-7-8-15(19)20-9-12;1-12(2,3)16-11(15)14-9-5-4-6-10(14)8-13-7-9;7-5-2-1-4(3-8-5)6(9)10/h7-9,13-14H,4-6,10-11H2,1-3H3,(H2,19,20);9-10,13H,4-8H2,1-3H3;1-3H,(H2,7,8)(H,9,10)
InChIKeyGJWWZGIHJCKDNV-UHFFFAOYSA-N
MW710.88 g/mol
LogP4.39
Rot. Bonds2

About 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 158278343) has the molecular formula C36H54N8O7 and a molecular weight of 710.88 g/mol. Its IUPAC name is 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID158278343
Molecular FormulaC36H54N8O7
Molecular Weight710.88 g/mol
Exact Mass710.41
IUPAC Name6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CN(C(=O)c1ccc(N)nc1)C2.CC(C)(C)OC(=O)N1C2CCCC1CNC2.Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C18H26N4O3.C12H22N2O2.C6H6N2O2/c1-18(2,3)25-17(24)22-13-5-4-6-14(22)11-21(10-13)16(23)12-7-8-15(19)20-9-12;1-12(2,3)16-11(15)14-9-5-4-6-10(14)8-13-7-9;7-5-2-1-4(3-8-5)6(9)10/h7-9,13-14H,4-6,10-11H2,1-3H3,(H2,19,20);9-10,13H,4-8H2,1-3H3;1-3H,(H2,7,8)(H,9,10)
InChIKeyGJWWZGIHJCKDNV-UHFFFAOYSA-N
XLogP4.39
TPSA206.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate 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

Tert-butyl 4-[3-acetyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[1-(propan-2-ylamino)ethyl]-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161979217
6-(4-((tert-Butoxycarbonyl)amino)piperidin-1-yl)nicotinic acid
CID 22574448
(S)-6-(4-((6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-3-yl)methyl)piperazin-1-yl)nicotinic acid
CID 58324392
6-[4-[(9-Oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 66774479
5-[[2-[2-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
CID 67128194
6-(1-Tert-butoxycarbonyl-piperidin-4-ylamino)-nicotinic acid
CID 67399271
6-[4-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
6-[(2-Methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyridine-3-carboxylic acid
CID 68976021
Tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate;6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypiperidin-1-yl]pyridine-3-carboxylic acid
CID 69563294
2-[[(3R)-1-(cyclohexa-1,5-diene-1-carbonyl)piperidin-3-yl]amino]pyridine-3-carboxylic acid;ethane
CID 144871969
6-[[Bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 157373503
azane;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[4-(cyclopropylamino)-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carbonyl]amino]piperidine-1-carboxylate;4-(cyclopropylamino)-6-(1,6-naphthyridin-2-ylamino)-N-piperidin-4-ylpyridine-3-carboxamide;4-(cyclopropylamino)-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxylic acid;hydrochloride
CID 157705022

Frequently Asked Questions

What is the IUPAC name of 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 158278343) is 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CN(C(=O)c1ccc(N)nc1)C2.CC(C)(C)OC(=O)N1C2CCCC1CNC2.Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is GJWWZGIHJCKDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.C12H22N2O2.C6H6N2O2/c1-18(2,3)25-17(24)22-13-5-4-6-14(22)11-21(10-13)16(23)12-7-8-15(19)20-9-12;1-12(2,3)16-11(15)14-9-5-4-6-10(14)8-13-7-9;7-5-2-1-4(3-8-5)6(9)10/h7-9,13-14H,4-6,10-11H2,1-3H3,(H2,19,20);9-10,13H,4-8H2,1-3H3;1-3H,(H2,7,8)(H,9,10).
What are the key properties of 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 710.88 g/mol, XLogP of 4.39, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminopyridine-3-carboxylic acid;tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 158278343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).