N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide

C28H33N5O3 — CID 20892104

IUPACN-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
SMILESCc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CCOCC4)c(=O)c32)c(C)c1
InChIInChI=1S/C28H33N5O3/c1-19-14-20(2)24(21(3)15-19)17-32-25-7-5-4-6-22(25)23-16-30-33(28(35)27(23)32)18-26(34)29-8-9-31-10-12-36-13-11-31/h4-7,14-16H,8-13,17-18H2,1-3H3,(H,29,34)
InChIKeyNVHYVRVVMHCHQP-UHFFFAOYSA-N
MW487.60 g/mol
LogP2.77
Rot. Bonds7

About N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide

N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide (PubChem CID 20892104) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
PubChem CID20892104
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
SMILESCc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CCOCC4)c(=O)c32)c(C)c1
InChIInChI=1S/C28H33N5O3/c1-19-14-20(2)24(21(3)15-19)17-32-25-7-5-4-6-22(25)23-16-30-33(28(35)27(23)32)18-26(34)29-8-9-31-10-12-36-13-11-31/h4-7,14-16H,8-13,17-18H2,1-3H3,(H,29,34)
InChIKeyNVHYVRVVMHCHQP-UHFFFAOYSA-N
XLogP2.77
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide (CID 20892104) is N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide is Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CCOCC4)c(=O)c32)c(C)c1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide?
The InChIKey is NVHYVRVVMHCHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-19-14-20(2)24(21(3)15-19)17-32-25-7-5-4-6-22(25)23-16-30-33(28(35)27(23)32)18-26(34)29-8-9-31-10-12-36-13-11-31/h4-7,14-16H,8-13,17-18H2,1-3H3,(H,29,34).
What are the key properties of N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide?
N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide has a molecular weight of 487.60 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide is sourced from PubChem (CID 20892104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).