tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate

C27H33N3O6 — CID 137356281

IUPACtert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate
SMILESCOc1cc2c3c(C4=CCN(C(=O)OC(C)(C)C)CC4)nccc3n(C(=O)OC(C)(C)C)c2cc1O
InChIInChI=1S/C27H33N3O6/c1-26(2,3)35-24(32)29-12-9-16(10-13-29)23-22-17-14-21(34-7)20(31)15-19(17)30(18(22)8-11-28-23)25(33)36-27(4,5)6/h8-9,11,14-15,31H,10,12-13H2,1-7H3
InChIKeyJOAPPXLGOGXIPU-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.71
Rot. Bonds2

About tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate

tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate (PubChem CID 137356281) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate
PubChem CID137356281
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Nametert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate
SMILESCOc1cc2c3c(C4=CCN(C(=O)OC(C)(C)C)CC4)nccc3n(C(=O)OC(C)(C)C)c2cc1O
InChIInChI=1S/C27H33N3O6/c1-26(2,3)35-24(32)29-12-9-16(10-13-29)23-22-17-14-21(34-7)20(31)15-19(17)30(18(22)8-11-28-23)25(33)36-27(4,5)6/h8-9,11,14-15,31H,10,12-13H2,1-7H3
InChIKeyJOAPPXLGOGXIPU-UHFFFAOYSA-N
XLogP5.71
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-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 7-hydroxy-8-methoxy-1-propylpyrido[4,3-b]indole-5-carboxylate
CID 137356613
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid
CID 139469222
tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165370822
tert-butyl 4-(7-methoxy-4-oxo-3H-quinazolin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166066210
tert-butyl 4-quinazolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130378056
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-thieno[2,3-b]pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139630002
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162517500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate?
The IUPAC name of tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate (CID 137356281) is tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate is COc1cc2c3c(C4=CCN(C(=O)OC(C)(C)C)CC4)nccc3n(C(=O)OC(C)(C)C)c2cc1O.
What is the InChIKey of tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate?
The InChIKey is JOAPPXLGOGXIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-26(2,3)35-24(32)29-12-9-16(10-13-29)23-22-17-14-21(34-7)20(31)15-19(17)30(18(22)8-11-28-23)25(33)36-27(4,5)6/h8-9,11,14-15,31H,10,12-13H2,1-7H3.
What are the key properties of tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate?
tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-hydroxy-8-methoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrido[4,3-b]indole-5-carboxylate is sourced from PubChem (CID 137356281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).