4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate

C26H29N5O3 — CID 118734826

IUPAC4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccccc43)ccc2=O)c1
InChIInChI=1S/C26H29N5O3/c1-29(2)15-5-6-17-34-26(33)27-22-10-7-8-20(18-22)19-31-25(32)13-12-24(28-31)30-16-14-21-9-3-4-11-23(21)30/h3-4,7-14,16,18H,5-6,15,17,19H2,1-2H3,(H,27,33)
InChIKeyGPKIYGLXHSWKCF-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.13
Rot. Bonds9

About 4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate

4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (PubChem CID 118734826) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
PubChem CID118734826
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccccc43)ccc2=O)c1
InChIInChI=1S/C26H29N5O3/c1-29(2)15-5-6-17-34-26(33)27-22-10-7-8-20(18-22)19-31-25(32)13-12-24(28-31)30-16-14-21-9-3-4-11-23(21)30/h3-4,7-14,16,18H,5-6,15,17,19H2,1-2H3,(H,27,33)
InChIKeyGPKIYGLXHSWKCF-UHFFFAOYSA-N
XLogP4.13
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of 4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (CID 118734826) is 4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccccc43)ccc2=O)c1.
What is the InChIKey of 4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
The InChIKey is GPKIYGLXHSWKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-29(2)15-5-6-17-34-26(33)27-22-10-7-8-20(18-22)19-31-25(32)13-12-24(28-31)30-16-14-21-9-3-4-11-23(21)30/h3-4,7-14,16,18H,5-6,15,17,19H2,1-2H3,(H,27,33).
What are the key properties of 4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?
4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl N-[3-[(3-indol-1-yl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 118734826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).