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

C32H32N4O7 — CID 118735128

IUPACN-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-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(CCN3CCNCC3)O5)ccc2OC)c1
InChIInChI=1S/C32H32N4O7/c1-40-22-5-3-4-19(16-22)23-17-21(7-8-25(23)41-2)30(37)34-24-18-20-6-9-26-28(29(20)43-32(24)39)35-31(38)27(42-26)10-13-36-14-11-33-12-15-36/h3-9,16-18,27,33H,10-15H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyAVDOEYKWPZNQKY-UHFFFAOYSA-N
MW584.63 g/mol
LogP3.72
Rot. Bonds8

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

N-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 118735128) has the molecular formula C32H32N4O7 and a molecular weight of 584.63 g/mol. Its IUPAC name is N-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID118735128
Molecular FormulaC32H32N4O7
Molecular Weight584.63 g/mol
Exact Mass584.23
IUPAC NameN-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-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(CCN3CCNCC3)O5)ccc2OC)c1
InChIInChI=1S/C32H32N4O7/c1-40-22-5-3-4-19(16-22)23-17-21(7-8-25(23)41-2)30(37)34-24-18-20-6-9-26-28(29(20)43-32(24)39)35-31(38)27(42-26)10-13-36-14-11-33-12-15-36/h3-9,16-18,27,33H,10-15H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyAVDOEYKWPZNQKY-UHFFFAOYSA-N
XLogP3.72
TPSA131.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

CID 46872984
CID 46872984
CID 54769587
CID 54769587
CID 71541602
CID 71541602
CID 71541603
CID 71541603
CID 2446949
CID 2446949
CID 53261368
CID 53261368
CID 77461034
CID 77461034
CID 118735131
CID 118735131
CID 118735132
CID 118735132
CID 118735133
CID 118735133
CID 118735136
CID 118735136
CID 118735140
CID 118735140

Frequently Asked Questions

What is the IUPAC name of N-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-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-(2-piperazin-1-ylethyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 118735128) is N-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-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-(2-piperazin-1-ylethyl)-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-(2-piperazin-1-ylethyl)-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(CCN3CCNCC3)O5)ccc2OC)c1.
What is the InChIKey of N-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is AVDOEYKWPZNQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O7/c1-40-22-5-3-4-19(16-22)23-17-21(7-8-25(23)41-2)30(37)34-24-18-20-6-9-26-28(29(20)43-32(24)39)35-31(38)27(42-26)10-13-36-14-11-33-12-15-36/h3-9,16-18,27,33H,10-15H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of N-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 584.63 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 118735128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).