2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide

C27H31N5O2 — CID 53054980

IUPAC2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide
SMILESCc1ccc(CN2CCC(CNC(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)CC2)cc1
InChIInChI=1S/C27H31N5O2/c1-19-7-9-21(10-8-19)17-31-13-11-20(12-14-31)15-28-25(33)18-32-24-6-4-3-5-22(24)23-16-29-30(2)27(34)26(23)32/h3-10,16,20H,11-15,17-18H2,1-2H3,(H,28,33)
InChIKeyMHLCDHPSXIHOQN-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.23
Rot. Bonds6

About 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 53054980) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide
PubChem CID53054980
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide
SMILESCc1ccc(CN2CCC(CNC(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)CC2)cc1
InChIInChI=1S/C27H31N5O2/c1-19-7-9-21(10-8-19)17-31-13-11-20(12-14-31)15-28-25(33)18-32-24-6-4-3-5-22(24)23-16-29-30(2)27(34)26(23)32/h3-10,16,20H,11-15,17-18H2,1-2H3,(H,28,33)
InChIKeyMHLCDHPSXIHOQN-UHFFFAOYSA-N
XLogP3.23
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53043926
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912825
N-(1-benzylpiperidin-4-yl)-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53022912
N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53043934
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 53043961
N-cyclohexyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53054967
N-(3-ethoxypropyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53043949
N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 136826974
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 53054993
N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 53054997
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95059172
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95059171

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide (CID 53054980) is 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide is Cc1ccc(CN2CCC(CNC(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)CC2)cc1.
What is the InChIKey of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is MHLCDHPSXIHOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19-7-9-21(10-8-19)17-31-13-11-20(12-14-31)15-28-25(33)18-32-24-6-4-3-5-22(24)23-16-29-30(2)27(34)26(23)32/h3-10,16,20H,11-15,17-18H2,1-2H3,(H,28,33).
What are the key properties of 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide?
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 53054980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).