pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide

C44H50N8O5 — CID 158295459

IUPACpyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide
SMILESCC1(C)CC(C)(C)c2c([nH]c3cnc(C(=O)NCc4ccccn4)cc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3cnc(C(=O)O)cc23)C1=O.NCc1ccccn1
InChIInChI=1S/C22H24N4O2.C16H18N2O3.C6H8N2/c1-21(2)12-22(3,4)19(27)18-17(21)14-9-15(24-11-16(14)26-18)20(28)25-10-13-7-5-6-8-23-13;1-15(2)7-16(3,4)13(19)12-11(15)8-5-9(14(20)21)17-6-10(8)18-12;7-5-6-3-1-2-4-8-6/h5-9,11,26H,10,12H2,1-4H3,(H,25,28);5-6,18H,7H2,1-4H3,(H,20,21);1-4H,5,7H2
InChIKeyGLVWKHDIOOFAOE-UHFFFAOYSA-N
MW770.94 g/mol
LogP7.47
Rot. Bonds5

About pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide

pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 158295459) has the molecular formula C44H50N8O5 and a molecular weight of 770.94 g/mol. Its IUPAC name is pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Namepyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide
PubChem CID158295459
Molecular FormulaC44H50N8O5
Molecular Weight770.94 g/mol
Exact Mass770.39
IUPAC Namepyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide
SMILESCC1(C)CC(C)(C)c2c([nH]c3cnc(C(=O)NCc4ccccn4)cc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3cnc(C(=O)O)cc23)C1=O.NCc1ccccn1
InChIInChI=1S/C22H24N4O2.C16H18N2O3.C6H8N2/c1-21(2)12-22(3,4)19(27)18-17(21)14-9-15(24-11-16(14)26-18)20(28)25-10-13-7-5-6-8-23-13;1-15(2)7-16(3,4)13(19)12-11(15)8-5-9(14(20)21)17-6-10(8)18-12;7-5-6-3-1-2-4-8-6/h5-9,11,26H,10,12H2,1-4H3,(H,25,28);5-6,18H,7H2,1-4H3,(H,20,21);1-4H,5,7H2
InChIKeyGLVWKHDIOOFAOE-UHFFFAOYSA-N
XLogP7.47
TPSA209.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.94
LogP ≤ 57.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide (CID 158295459) is pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide is CC1(C)CC(C)(C)c2c([nH]c3cnc(C(=O)NCc4ccccn4)cc23)C1=O.CC1(C)CC(C)(C)c2c([nH]c3cnc(C(=O)O)cc23)C1=O.NCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide?
The InChIKey is GLVWKHDIOOFAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C16H18N2O3.C6H8N2/c1-21(2)12-22(3,4)19(27)18-17(21)14-9-15(24-11-16(14)26-18)20(28)25-10-13-7-5-6-8-23-13;1-15(2)7-16(3,4)13(19)12-11(15)8-5-9(14(20)21)17-6-10(8)18-12;7-5-6-3-1-2-4-8-6/h5-9,11,26H,10,12H2,1-4H3,(H,25,28);5-6,18H,7H2,1-4H3,(H,20,21);1-4H,5,7H2.
What are the key properties of pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide?
pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 770.94 g/mol, XLogP of 7.47, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethanamine;5,5,7,7-tetramethyl-8-oxo-6,9-dihydropyrido[3,4-b]indole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(pyridin-2-ylmethyl)-6,9-dihydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 158295459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).