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

C28H30N4O4 — CID 70584723

IUPACtert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccccn5)cc4=O)cc31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C28H30N4O4/c1-28(2,3)36-27(34)31-13-11-24-23(17-31)22-9-8-20(15-25(22)30(24)4)32-14-10-21(16-26(32)33)35-18-19-7-5-6-12-29-19/h5-10,12,14-16H,11,13,17-18H2,1-4H3
InChIKeyDGQPVGSDFKJJNM-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.60
Rot. Bonds4

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

tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 70584723) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID70584723
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Nametert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCn1c2c(c3ccc(-n4ccc(OCc5ccccn5)cc4=O)cc31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C28H30N4O4/c1-28(2,3)36-27(34)31-13-11-24-23(17-31)22-9-8-20(15-25(22)30(24)4)32-14-10-21(16-26(32)33)35-18-19-7-5-6-12-29-19/h5-10,12,14-16H,11,13,17-18H2,1-4H3
InChIKeyDGQPVGSDFKJJNM-UHFFFAOYSA-N
XLogP4.60
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

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 7-[4-(2,3-dihydroimidazo[1,2-a]pyridin-2-ylmethoxy)-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 70584755
ethane;1-[5-methyl-2-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
CID 143833711
tert-butyl 7-[2-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
CID 86721534
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
1-(2-acetyl-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(6-fluoro-3-pyridinyl)methoxy]pyridin-2-one
CID 130231421
1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
CID 68657227
1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one;methane
CID 161383241
tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721576
1-[5-methyl-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
CID 68657698
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 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721578

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of 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) is tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is Cn1c2c(c3ccc(-n4ccc(OCc5ccccn5)cc4=O)cc31)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is DGQPVGSDFKJJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-28(2,3)36-27(34)31-13-11-24-23(17-31)22-9-8-20(15-25(22)30(24)4)32-14-10-21(16-26(32)33)35-18-19-7-5-6-12-29-19/h5-10,12,14-16H,11,13,17-18H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 70584723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).