tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate

C29H30N4O6 — CID 59843057

IUPACtert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate
SMILESCOc1cc2nccc(OCCn3nc(-c4cccc(CNC(=O)OC(C)(C)C)c4)ccc3=O)c2cc1C=O
InChIInChI=1S/C29H30N4O6/c1-29(2,3)39-28(36)31-17-19-6-5-7-20(14-19)23-8-9-27(35)33(32-23)12-13-38-25-10-11-30-24-16-26(37-4)21(18-34)15-22(24)25/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,31,36)
InChIKeyUDBMFTOLGPBXFV-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.38
Rot. Bonds9

About tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate (PubChem CID 59843057) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate
PubChem CID59843057
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Nametert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate
SMILESCOc1cc2nccc(OCCn3nc(-c4cccc(CNC(=O)OC(C)(C)C)c4)ccc3=O)c2cc1C=O
InChIInChI=1S/C29H30N4O6/c1-29(2,3)39-28(36)31-17-19-6-5-7-20(14-19)23-8-9-27(35)33(32-23)12-13-38-25-10-11-30-24-16-26(37-4)21(18-34)15-22(24)25/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,31,36)
InChIKeyUDBMFTOLGPBXFV-UHFFFAOYSA-N
XLogP4.38
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate (CID 59843057) is tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate is COc1cc2nccc(OCCn3nc(-c4cccc(CNC(=O)OC(C)(C)C)c4)ccc3=O)c2cc1C=O.
What is the InChIKey of tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate?
The InChIKey is UDBMFTOLGPBXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-29(2,3)39-28(36)31-17-19-6-5-7-20(14-19)23-8-9-27(35)33(32-23)12-13-38-25-10-11-30-24-16-26(37-4)21(18-34)15-22(24)25/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,31,36).
What are the key properties of tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate has a molecular weight of 530.58 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[1-[2-(6-formyl-7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 59843057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).