N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C34H35N3O7 — CID 118735136

IUPACN-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CCCN3CCCCC3)O5)ccc2OC)c1
InChIInChI=1S/C34H35N3O7/c1-41-24-9-6-8-21(18-24)25-19-23(12-13-27(25)42-2)32(38)35-26-20-22-11-14-28-30(31(22)44-34(26)40)36-33(39)29(43-28)10-7-17-37-15-4-3-5-16-37/h6,8-9,11-14,18-20,29H,3-5,7,10,15-17H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyIUAHOJURDLLHBR-UHFFFAOYSA-N
MW597.67 g/mol
LogP5.70
Rot. Bonds9

About N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 118735136) has the molecular formula C34H35N3O7 and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID118735136
Molecular FormulaC34H35N3O7
Molecular Weight597.67 g/mol
Exact Mass597.25
IUPAC NameN-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CCCN3CCCCC3)O5)ccc2OC)c1
InChIInChI=1S/C34H35N3O7/c1-41-24-9-6-8-21(18-24)25-19-23(12-13-27(25)42-2)32(38)35-26-20-22-11-14-28-30(31(22)44-34(26)40)36-33(39)29(43-28)10-7-17-37-15-4-3-5-16-37/h6,8-9,11-14,18-20,29H,3-5,7,10,15-17H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyIUAHOJURDLLHBR-UHFFFAOYSA-N
XLogP5.70
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 118735136) is N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc5c(c4oc3=O)NC(=O)C(CCCN3CCCCC3)O5)ccc2OC)c1.
What is the InChIKey of N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is IUAHOJURDLLHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O7/c1-41-24-9-6-8-21(18-24)25-19-23(12-13-27(25)42-2)32(38)35-26-20-22-11-14-28-30(31(22)44-34(26)40)36-33(39)29(43-28)10-7-17-37-15-4-3-5-16-37/h6,8-9,11-14,18-20,29H,3-5,7,10,15-17H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 597.67 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,9-dioxo-3-(3-piperidin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 118735136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).