2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide

C29H35N5O2 — CID 20892070

IUPAC2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
SMILESCc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CCCCC4C)c(=O)c32)c1
InChIInChI=1S/C29H35N5O2/c1-20-11-12-21(2)23(16-20)18-33-26-10-5-4-9-24(26)25-17-31-34(29(36)28(25)33)19-27(35)30-13-15-32-14-7-6-8-22(32)3/h4-5,9-12,16-17,22H,6-8,13-15,18-19H2,1-3H3,(H,30,35)
InChIKeyGSNHYKJZQOSINM-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.01
Rot. Bonds7

About 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide

2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide (PubChem CID 20892070) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
PubChem CID20892070
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
SMILESCc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CCCCC4C)c(=O)c32)c1
InChIInChI=1S/C29H35N5O2/c1-20-11-12-21(2)23(16-20)18-33-26-10-5-4-9-24(26)25-17-31-34(29(36)28(25)33)19-27(35)30-13-15-32-14-7-6-8-22(32)3/h4-5,9-12,16-17,22H,6-8,13-15,18-19H2,1-3H3,(H,30,35)
InChIKeyGSNHYKJZQOSINM-UHFFFAOYSA-N
XLogP4.01
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide (CID 20892070) is 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide is Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CCCCC4C)c(=O)c32)c1.
What is the InChIKey of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide?
The InChIKey is GSNHYKJZQOSINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-20-11-12-21(2)23(16-20)18-33-26-10-5-4-9-24(26)25-17-31-34(29(36)28(25)33)19-27(35)30-13-15-32-14-7-6-8-22(32)3/h4-5,9-12,16-17,22H,6-8,13-15,18-19H2,1-3H3,(H,30,35).
What are the key properties of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide?
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 20892070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).