tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C28H30N4O3 — CID 70583041

IUPACtert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CN(C(=O)OC(C)(C)C)CC5)c(=O)c2)nc1
InChIInChI=1S/C28H30N4O3/c1-18-6-9-23(29-16-18)19-10-13-32(26(33)14-19)20-7-8-21-22-11-12-31(27(34)35-28(2,3)4)17-25(22)30(5)24(21)15-20/h6-10,13-16H,11-12,17H2,1-5H3
InChIKeyBOHIRPHIIVSNLP-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.99
Rot. Bonds2

About tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 70583041) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
PubChem CID70583041
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Nametert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CN(C(=O)OC(C)(C)C)CC5)c(=O)c2)nc1
InChIInChI=1S/C28H30N4O3/c1-18-6-9-23(29-16-18)19-10-13-32(26(33)14-19)20-7-8-21-22-11-12-31(27(34)35-28(2,3)4)17-25(22)30(5)24(21)15-20/h6-10,13-16H,11-12,17H2,1-5H3
InChIKeyBOHIRPHIIVSNLP-UHFFFAOYSA-N
XLogP4.99
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-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 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 90292401
tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 58093376
tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
CID 86721514
tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-10-methyl-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxylate
CID 58093403
tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 66873953
tert-butyl 7-[4-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 143833729
tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 70584723
tert-butyl 6-methyl-8-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-1-yl]-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate
CID 70805297
tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 86721498
4-(5-chloro-2-pyridinyl)-1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride
CID 68657578
tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 141242572
1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(5-methyl-2-pyridinyl)pyridin-2-one;hydrochloride
CID 169428691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 70583041) is tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is Cc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CN(C(=O)OC(C)(C)C)CC5)c(=O)c2)nc1.
What is the InChIKey of tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The InChIKey is BOHIRPHIIVSNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-18-6-9-23(29-16-18)19-10-13-32(26(33)14-19)20-7-8-21-22-11-12-31(27(34)35-28(2,3)4)17-25(22)30(5)24(21)15-20/h6-10,13-16H,11-12,17H2,1-5H3.
What are the key properties of tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 70583041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).