N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide

C37H37N6O5+ — CID 58462545

IUPACN-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide
SMILESCCN(CCCCNC(=O)c1cccc(C[n+]2ccc(-c3ncc(-c4ccc(OC)cc4)o3)cc2)c1)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C37H36N6O5/c1-3-43(29-11-14-31-32(22-29)36(46)41-40-35(31)45)18-5-4-17-38-34(44)28-8-6-7-25(21-28)24-42-19-15-27(16-20-42)37-39-23-33(48-37)26-9-12-30(47-2)13-10-26/h6-16,19-23,39H,3-5,17-18,24H2,1-2H3,(H,38,44)/p+1
InChIKeyDBLQFSFLQPBNNZ-UHFFFAOYSA-O
MW645.74 g/mol
LogP4.92
Rot. Bonds13

About N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide

N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide (PubChem CID 58462545) has the molecular formula C37H37N6O5+ and a molecular weight of 645.74 g/mol. Its IUPAC name is N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide
PubChem CID58462545
Molecular FormulaC37H37N6O5+
Molecular Weight645.74 g/mol
Exact Mass645.28
IUPAC NameN-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide
SMILESCCN(CCCCNC(=O)c1cccc(C[n+]2ccc(-c3ncc(-c4ccc(OC)cc4)o3)cc2)c1)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C37H36N6O5/c1-3-43(29-11-14-31-32(22-29)36(46)41-40-35(31)45)18-5-4-17-38-34(44)28-8-6-7-25(21-28)24-42-19-15-27(16-20-42)37-39-23-33(48-37)26-9-12-30(47-2)13-10-26/h6-16,19-23,39H,3-5,17-18,24H2,1-2H3,(H,38,44)/p+1
InChIKeyDBLQFSFLQPBNNZ-UHFFFAOYSA-O
XLogP4.92
TPSA137.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.74
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide?
The IUPAC name of N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide (CID 58462545) is N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide.
What is the SMILES notation for N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide?
The canonical SMILES for N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide is CCN(CCCCNC(=O)c1cccc(C[n+]2ccc(-c3ncc(-c4ccc(OC)cc4)o3)cc2)c1)c1ccc2c(=O)[nH][nH]c(=O)c2c1.
What is the InChIKey of N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide?
The InChIKey is DBLQFSFLQPBNNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H36N6O5/c1-3-43(29-11-14-31-32(22-29)36(46)41-40-35(31)45)18-5-4-17-38-34(44)28-8-6-7-25(21-28)24-42-19-15-27(16-20-42)37-39-23-33(48-37)26-9-12-30(47-2)13-10-26/h6-16,19-23,39H,3-5,17-18,24H2,1-2H3,(H,38,44)/p+1.
What are the key properties of N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide?
N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide has a molecular weight of 645.74 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide is sourced from PubChem (CID 58462545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).