3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide

C27H33N5O4 — CID 142783358

IUPAC3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide
SMILESCCCC1(c2ccc(OCCCN(C)C)nn2)C=CC=C(Cn2c(=O)oc3ccc(C(N)=O)cc32)C1
InChIInChI=1S/C27H33N5O4/c1-4-12-27(23-10-11-24(30-29-23)35-15-6-14-31(2)3)13-5-7-19(17-27)18-32-21-16-20(25(28)33)8-9-22(21)36-26(32)34/h5,7-11,13,16H,4,6,12,14-15,17-18H2,1-3H3,(H2,28,33)
InChIKeyKDIHUTIWTKBANJ-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.44
Rot. Bonds11

About 3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide

3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide (PubChem CID 142783358) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide
PubChem CID142783358
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide
SMILESCCCC1(c2ccc(OCCCN(C)C)nn2)C=CC=C(Cn2c(=O)oc3ccc(C(N)=O)cc32)C1
InChIInChI=1S/C27H33N5O4/c1-4-12-27(23-10-11-24(30-29-23)35-15-6-14-31(2)3)13-5-7-19(17-27)18-32-21-16-20(25(28)33)8-9-22(21)36-26(32)34/h5,7-11,13,16H,4,6,12,14-15,17-18H2,1-3H3,(H2,28,33)
InChIKeyKDIHUTIWTKBANJ-UHFFFAOYSA-N
XLogP3.44
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide (CID 142783358) is 3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide is CCCC1(c2ccc(OCCCN(C)C)nn2)C=CC=C(Cn2c(=O)oc3ccc(C(N)=O)cc32)C1.
What is the InChIKey of 3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide?
The InChIKey is KDIHUTIWTKBANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-4-12-27(23-10-11-24(30-29-23)35-15-6-14-31(2)3)13-5-7-19(17-27)18-32-21-16-20(25(28)33)8-9-22(21)36-26(32)34/h5,7-11,13,16H,4,6,12,14-15,17-18H2,1-3H3,(H2,28,33).
What are the key properties of 3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide?
3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-[3-(dimethylamino)propoxy]pyridazin-3-yl]-5-propylcyclohexa-1,3-dien-1-yl]methyl]-2-oxo-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 142783358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).