tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate

C35H41N5O5 — CID 157328556

IUPACtert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate
SMILESCNC(=O)c1cnc2cc(OC)c(-c3ccc(C(=O)N(C)CCCCCC(=O)OC(C)(C)C)nc3)cc2c1Nc1ccccc1
InChIInChI=1S/C35H41N5O5/c1-35(2,3)45-31(41)15-11-8-12-18-40(5)34(43)28-17-16-23(21-37-28)25-19-26-29(20-30(25)44-6)38-22-27(33(42)36-4)32(26)39-24-13-9-7-10-14-24/h7,9-10,13-14,16-17,19-22H,8,11-12,15,18H2,1-6H3,(H,36,42)(H,38,39)
InChIKeyUPYLFJQQYREDMS-UHFFFAOYSA-N
MW611.74 g/mol
LogP6.38
Rot. Bonds12

About tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate

tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate (PubChem CID 157328556) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate
PubChem CID157328556
Molecular FormulaC35H41N5O5
Molecular Weight611.74 g/mol
Exact Mass611.31
IUPAC Nametert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate
SMILESCNC(=O)c1cnc2cc(OC)c(-c3ccc(C(=O)N(C)CCCCCC(=O)OC(C)(C)C)nc3)cc2c1Nc1ccccc1
InChIInChI=1S/C35H41N5O5/c1-35(2,3)45-31(41)15-11-8-12-18-40(5)34(43)28-17-16-23(21-37-28)25-19-26-29(20-30(25)44-6)38-22-27(33(42)36-4)32(26)39-24-13-9-7-10-14-24/h7,9-10,13-14,16-17,19-22H,8,11-12,15,18H2,1-6H3,(H,36,42)(H,38,39)
InChIKeyUPYLFJQQYREDMS-UHFFFAOYSA-N
XLogP6.38
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate with MolForge

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Related Compounds

4-anilino-6,7-dimethoxy-N-methylquinoline-3-carboxamide
CID 127029779
4-anilino-6-(1-ethylpyrazol-4-yl)-7-methoxy-N-methylquinoline-3-carboxamide
CID 156547134
4-anilino-N-methyl-6-[5-(methylcarbamoyl)pyrazin-2-yl]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 156547209
4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide
CID 156631271
4-anilino-N-ethyl-6-[3-fluoro-4-(methylcarbamoyl)phenyl]quinoline-3-carboxamide
CID 156547219
tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate
CID 149309124
6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid
CID 159197073
tert-butyl 3-[[5-(2-formylphenyl)pyridine-2-carbonyl]amino]propanoate
CID 86674244
4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide
CID 160671525
tert-butyl 3-[[6-[amino(phenyl)carbamoyl]pyridine-3-carbonyl]amino]propanoate
CID 69058505
tert-butyl N-[6-[4-(4-anilino-3-carbamoylquinolin-6-yl)piperazin-1-yl]-6-oxohexyl]carbamate
CID 150364434
3-[[3-carbamoyl-7-(2-methoxyphenyl)quinolin-4-yl]amino]benzoic acid
CID 57334340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate?
The IUPAC name of tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate (CID 157328556) is tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate.
What is the SMILES notation for tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate?
The canonical SMILES for tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate is CNC(=O)c1cnc2cc(OC)c(-c3ccc(C(=O)N(C)CCCCCC(=O)OC(C)(C)C)nc3)cc2c1Nc1ccccc1.
What is the InChIKey of tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate?
The InChIKey is UPYLFJQQYREDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-35(2,3)45-31(41)15-11-8-12-18-40(5)34(43)28-17-16-23(21-37-28)25-19-26-29(20-30(25)44-6)38-22-27(33(42)36-4)32(26)39-24-13-9-7-10-14-24/h7,9-10,13-14,16-17,19-22H,8,11-12,15,18H2,1-6H3,(H,36,42)(H,38,39).
What are the key properties of tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate?
tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate has a molecular weight of 611.74 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[5-[4-anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carbonyl]-methylamino]hexanoate is sourced from PubChem (CID 157328556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).