tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate

C35H36N2O9 — CID 53261049

IUPACtert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5C=CCN(C(=O)OC(C)(C)C)C5)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C35H36N2O9/c1-35(2,3)46-34(40)37-16-8-11-25(20-37)44-29-15-12-22-19-27(33(39)45-30(22)31(29)43-6)36-32(38)23-13-14-28(42-5)26(18-23)21-9-7-10-24(17-21)41-4/h7-15,17-19,25H,16,20H2,1-6H3,(H,36,38)
InChIKeyBWODBLUQCOGGQC-UHFFFAOYSA-N
MW628.68 g/mol
LogP6.29
Rot. Bonds8

About tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 53261049) has the molecular formula C35H36N2O9 and a molecular weight of 628.68 g/mol. Its IUPAC name is tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID53261049
Molecular FormulaC35H36N2O9
Molecular Weight628.68 g/mol
Exact Mass628.24
IUPAC Nametert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5C=CCN(C(=O)OC(C)(C)C)C5)c(OC)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C35H36N2O9/c1-35(2,3)46-34(40)37-16-8-11-25(20-37)44-29-15-12-22-19-27(33(39)45-30(22)31(29)43-6)36-32(38)23-13-14-28(42-5)26(18-23)21-9-7-10-24(17-21)41-4/h7-15,17-19,25H,16,20H2,1-6H3,(H,36,38)
InChIKeyBWODBLUQCOGGQC-UHFFFAOYSA-N
XLogP6.29
TPSA125.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53261368
N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56659659
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] dimethyl phosphate
CID 53260418
4-methoxy-N-[6-methoxy-8-methyl-7-(5-methylcyclohex-2-en-1-yl)oxy-2-oxochromen-3-yl]-3-(3-methoxyphenyl)benzamide
CID 53260571
[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 53260574
N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 56666582
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 56680135
N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53260253
4-methoxy-3-(3-methoxyphenyl)-N-[8-methyl-7-(1-methylpiperidin-3-yl)oxy-2-oxochromen-3-yl]benzamide
CID 53259596
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] dimethyl phosphate
CID 53260417
N-[7-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 53259052
[3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl] 4-methylbenzenesulfonate
CID 56680247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 53261049) is tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5C=CCN(C(=O)OC(C)(C)C)C5)c(OC)c4oc3=O)ccc2OC)c1.
What is the InChIKey of tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BWODBLUQCOGGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O9/c1-35(2,3)46-34(40)37-16-8-11-25(20-37)44-29-15-12-22-19-27(33(39)45-30(22)31(29)43-6)36-32(38)23-13-14-28(42-5)26(18-23)21-9-7-10-24(17-21)41-4/h7-15,17-19,25H,16,20H2,1-6H3,(H,36,38).
What are the key properties of tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 628.68 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-methoxy-3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 53261049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).