tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate

C29H39N3O6 — CID 137356596

IUPACtert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate
SMILESCOc1cc2c3c(OC4CCOCC4)nccc3n(C(=O)OC(C)(C)C)c2cc1OCCCN1CCCC1
InChIInChI=1S/C29H39N3O6/c1-29(2,3)38-28(33)32-22-8-11-30-27(37-20-9-16-35-17-10-20)26(22)21-18-24(34-4)25(19-23(21)32)36-15-7-14-31-12-5-6-13-31/h8,11,18-20H,5-7,9-10,12-17H2,1-4H3
InChIKeyGQCVOEXWMIPSIN-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate

tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate (PubChem CID 137356596) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate
PubChem CID137356596
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Nametert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate
SMILESCOc1cc2c3c(OC4CCOCC4)nccc3n(C(=O)OC(C)(C)C)c2cc1OCCCN1CCCC1
InChIInChI=1S/C29H39N3O6/c1-29(2,3)38-28(33)32-22-8-11-30-27(37-20-9-16-35-17-10-20)26(22)21-18-24(34-4)25(19-23(21)32)36-15-7-14-31-12-5-6-13-31/h8,11,18-20H,5-7,9-10,12-17H2,1-4H3
InChIKeyGQCVOEXWMIPSIN-UHFFFAOYSA-N
XLogP5.40
TPSA84.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,8-dimethoxy-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylic acid
CID 175006629
tert-butyl 7-hydroxy-8-methoxy-1-propylpyrido[4,3-b]indole-5-carboxylate
CID 137356613
tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate
CID 157449443
8-methoxy-1-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indole
CID 137356382
(3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol
CID 137356473
tert-butyl N-[5-[5-methoxy-2-nitro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-6-methyl-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137356047
N,N-diethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-amine
CID 137356420
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
tert-butyl 5-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)-2-(3-nitrosophenyl)quinazolin-4-yl]amino]indazole-1-carboxylate
CID 88854674
1-[[7-methoxy-8-(3-pyrrolidin-1-ylpropoxy)benzo[b][1,8]naphthyridin-5-yl]amino]-2-methylpropan-2-ol
CID 137478957
2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid
CID 130345731
tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate
CID 59508073

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate?
The IUPAC name of tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate (CID 137356596) is tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate is COc1cc2c3c(OC4CCOCC4)nccc3n(C(=O)OC(C)(C)C)c2cc1OCCCN1CCCC1.
What is the InChIKey of tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate?
The InChIKey is GQCVOEXWMIPSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-29(2,3)38-28(33)32-22-8-11-30-27(37-20-9-16-35-17-10-20)26(22)21-18-24(34-4)25(19-23(21)32)36-15-7-14-31-12-5-6-13-31/h8,11,18-20H,5-7,9-10,12-17H2,1-4H3.
What are the key properties of tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate?
tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methoxy-1-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)pyrido[4,3-b]indole-5-carboxylate is sourced from PubChem (CID 137356596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).