tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate

C36H38N4O9 — CID 118735120

IUPACtert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CN3CCN(C(=O)OC(C)(C)C)CC3)O5)ccc2OC)c1
InChIInChI=1S/C36H38N4O9/c1-36(2,3)49-35(44)40-15-13-39(14-16-40)20-29-33(42)38-30-28(47-29)12-9-22-19-26(34(43)48-31(22)30)37-32(41)23-10-11-27(46-5)25(18-23)21-7-6-8-24(17-21)45-4/h6-12,17-19,29H,13-16,20H2,1-5H3,(H,37,41)(H,38,42)
InChIKeyWVEXNNLJQRETQK-UHFFFAOYSA-N
MW670.72 g/mol
LogP4.98
Rot. Bonds7

About tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 118735120) has the molecular formula C36H38N4O9 and a molecular weight of 670.72 g/mol. Its IUPAC name is tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID118735120
Molecular FormulaC36H38N4O9
Molecular Weight670.72 g/mol
Exact Mass670.26
IUPAC Nametert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CN3CCN(C(=O)OC(C)(C)C)CC3)O5)ccc2OC)c1
InChIInChI=1S/C36H38N4O9/c1-36(2,3)49-35(44)40-15-13-39(14-16-40)20-29-33(42)38-30-28(47-29)12-9-22-19-26(34(43)48-31(22)30)37-32(41)23-10-11-27(46-5)25(18-23)21-7-6-8-24(17-21)45-4/h6-12,17-19,29H,13-16,20H2,1-5H3,(H,37,41)(H,38,42)
InChIKeyWVEXNNLJQRETQK-UHFFFAOYSA-N
XLogP4.98
TPSA148.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.72
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate (CID 118735120) is tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate is COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CN3CCN(C(=O)OC(C)(C)C)CC3)O5)ccc2OC)c1.
What is the InChIKey of tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is WVEXNNLJQRETQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O9/c1-36(2,3)49-35(44)40-15-13-39(14-16-40)20-29-33(42)38-30-28(47-29)12-9-22-19-26(34(43)48-31(22)30)37-32(41)23-10-11-27(46-5)25(18-23)21-7-6-8-24(17-21)45-4/h6-12,17-19,29H,13-16,20H2,1-5H3,(H,37,41)(H,38,42).
What are the key properties of tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 670.72 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118735120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).