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

C33H34N4O7 — CID 118735137

IUPACN-[2,9-dioxo-3-(3-piperazin-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(CCCN3CCNCC3)O5)ccc2OC)c1
InChIInChI=1S/C33H34N4O7/c1-41-23-6-3-5-20(17-23)24-18-22(9-10-26(24)42-2)31(38)35-25-19-21-8-11-27-29(30(21)44-33(25)40)36-32(39)28(43-27)7-4-14-37-15-12-34-13-16-37/h3,5-6,8-11,17-19,28,34H,4,7,12-16H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyNBEYMASGZMDTNM-UHFFFAOYSA-N
MW598.66 g/mol
LogP4.11
Rot. Bonds9

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

N-[2,9-dioxo-3-(3-piperazin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 118735137) has the molecular formula C33H34N4O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is N-[2,9-dioxo-3-(3-piperazin-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-piperazin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID118735137
Molecular FormulaC33H34N4O7
Molecular Weight598.66 g/mol
Exact Mass598.24
IUPAC NameN-[2,9-dioxo-3-(3-piperazin-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(CCCN3CCNCC3)O5)ccc2OC)c1
InChIInChI=1S/C33H34N4O7/c1-41-23-6-3-5-20(17-23)24-18-22(9-10-26(24)42-2)31(38)35-25-19-21-8-11-27-29(30(21)44-33(25)40)36-32(39)28(43-27)7-4-14-37-15-12-34-13-16-37/h3,5-6,8-11,17-19,28,34H,4,7,12-16H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyNBEYMASGZMDTNM-UHFFFAOYSA-N
XLogP4.11
TPSA131.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,9-dioxo-3-(3-piperazin-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-piperazin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 118735137) is N-[2,9-dioxo-3-(3-piperazin-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-piperazin-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-piperazin-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(CCCN3CCNCC3)O5)ccc2OC)c1.
What is the InChIKey of N-[2,9-dioxo-3-(3-piperazin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is NBEYMASGZMDTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O7/c1-41-23-6-3-5-20(17-23)24-18-22(9-10-26(24)42-2)31(38)35-25-19-21-8-11-27-29(30(21)44-33(25)40)36-32(39)28(43-27)7-4-14-37-15-12-34-13-16-37/h3,5-6,8-11,17-19,28,34H,4,7,12-16H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of N-[2,9-dioxo-3-(3-piperazin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[2,9-dioxo-3-(3-piperazin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 598.66 g/mol, XLogP of 4.11, 9 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-(3-piperazin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 118735137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).