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

C34H35N3O7 — CID 118735131

IUPACN-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-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(CCNC3CCCCC3)O5)ccc2OC)c1
InChIInChI=1S/C34H35N3O7/c1-41-24-10-6-7-20(17-24)25-18-22(12-13-27(25)42-2)32(38)36-26-19-21-11-14-28-30(31(21)44-34(26)40)37-33(39)29(43-28)15-16-35-23-8-4-3-5-9-23/h6-7,10-14,17-19,23,29,35H,3-5,8-9,15-16H2,1-2H3,(H,36,38)(H,37,39)
InChIKeyAJFKBZPXUNLHJB-UHFFFAOYSA-N
MW597.67 g/mol
LogP5.74
Rot. Bonds9

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

N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 118735131) has the molecular formula C34H35N3O7 and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID118735131
Molecular FormulaC34H35N3O7
Molecular Weight597.67 g/mol
Exact Mass597.25
IUPAC NameN-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-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(CCNC3CCCCC3)O5)ccc2OC)c1
InChIInChI=1S/C34H35N3O7/c1-41-24-10-6-7-20(17-24)25-18-22(12-13-27(25)42-2)32(38)36-26-19-21-11-14-28-30(31(21)44-34(26)40)37-33(39)29(43-28)15-16-35-23-8-4-3-5-9-23/h6-7,10-14,17-19,23,29,35H,3-5,8-9,15-16H2,1-2H3,(H,36,38)(H,37,39)
InChIKeyAJFKBZPXUNLHJB-UHFFFAOYSA-N
XLogP5.74
TPSA128.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-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-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 118735131) is N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-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(CCNC3CCCCC3)O5)ccc2OC)c1.
What is the InChIKey of N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is AJFKBZPXUNLHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O7/c1-41-24-10-6-7-20(17-24)25-18-22(12-13-27(25)42-2)32(38)36-26-19-21-11-14-28-30(31(21)44-34(26)40)37-33(39)29(43-28)15-16-35-23-8-4-3-5-9-23/h6-7,10-14,17-19,23,29,35H,3-5,8-9,15-16H2,1-2H3,(H,36,38)(H,37,39).
What are the key properties of N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-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 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclohexylamino)ethyl]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 118735131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).