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

C29H35N5O2 — CID 20912825

IUPACN-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
SMILESCCCn1c2ccccc2c2cnn(CC(=O)NCC3CCN(Cc4cccc(C)c4)CC3)c(=O)c21
InChIInChI=1S/C29H35N5O2/c1-3-13-33-26-10-5-4-9-24(26)25-18-31-34(29(36)28(25)33)20-27(35)30-17-22-11-14-32(15-12-22)19-23-8-6-7-21(2)16-23/h4-10,16,18,22H,3,11-15,17,19-20H2,1-2H3,(H,30,35)
InChIKeyZTDMXYWUJYBJGY-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.10
Rot. Bonds8

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

N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide (PubChem CID 20912825) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
PubChem CID20912825
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC NameN-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
SMILESCCCn1c2ccccc2c2cnn(CC(=O)NCC3CCN(Cc4cccc(C)c4)CC3)c(=O)c21
InChIInChI=1S/C29H35N5O2/c1-3-13-33-26-10-5-4-9-24(26)25-18-31-34(29(36)28(25)33)20-27(35)30-17-22-11-14-32(15-12-22)19-23-8-6-7-21(2)16-23/h4-10,16,18,22H,3,11-15,17,19-20H2,1-2H3,(H,30,35)
InChIKeyZTDMXYWUJYBJGY-UHFFFAOYSA-N
XLogP4.10
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.10
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-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 53054980
2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetic acid
CID 22334744
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912739
2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)-N-(2-thiophen-3-ylethyl)acetamide
CID 20912886
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892257
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 20892059
N-(2-chlorophenyl)-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912845
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-methylcyclohexyl)acetamide
CID 6623641
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20892070
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-methylacetamide
CID 20892279
N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 20892104
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 20910212

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide?
The IUPAC name of N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide (CID 20912825) is N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide.
What is the SMILES notation for N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide?
The canonical SMILES for N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide is CCCn1c2ccccc2c2cnn(CC(=O)NCC3CCN(Cc4cccc(C)c4)CC3)c(=O)c21.
What is the InChIKey of N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide?
The InChIKey is ZTDMXYWUJYBJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-3-13-33-26-10-5-4-9-24(26)25-18-31-34(29(36)28(25)33)20-27(35)30-17-22-11-14-32(15-12-22)19-23-8-6-7-21(2)16-23/h4-10,16,18,22H,3,11-15,17,19-20H2,1-2H3,(H,30,35).
What are the key properties of N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide?
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide has a molecular weight of 485.63 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 20912825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).