N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

C25H27N5O2 — CID 136826974

IUPACN-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
SMILESCc1ccc(CN2CC[C@@H](CNC(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)C2)cc1
InChIInChI=1S/C25H27N5O2/c1-17-6-8-18(9-7-17)14-29-11-10-19(15-29)12-26-23(31)16-30-25(32)24-21(13-27-30)20-4-2-3-5-22(20)28-24/h2-9,13,19,28H,10-12,14-16H2,1H3,(H,26,31)/t19-/m0/s1
InChIKeyLORHSSFMCXPPBY-IBGZPJMESA-N
MW429.52 g/mol
LogP2.82
Rot. Bonds6

About N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide (PubChem CID 136826974) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
PubChem CID136826974
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
SMILESCc1ccc(CN2CC[C@@H](CNC(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)C2)cc1
InChIInChI=1S/C25H27N5O2/c1-17-6-8-18(9-7-17)14-29-11-10-19(15-29)12-26-23(31)16-30-25(32)24-21(13-27-30)20-4-2-3-5-22(20)28-24/h2-9,13,19,28H,10-12,14-16H2,1H3,(H,26,31)/t19-/m0/s1
InChIKeyLORHSSFMCXPPBY-IBGZPJMESA-N
XLogP2.82
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 135410471
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 53054980
N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 136826975
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833519
N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 95208505
2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 135410394
N-(3-chloro-2-methylphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833616
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-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 135833535
N-(4-bromo-2-methylphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833515
N-(3-acetylphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833575

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The IUPAC name of N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide (CID 136826974) is N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide.
What is the SMILES notation for N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The canonical SMILES for N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide is Cc1ccc(CN2CC[C@@H](CNC(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)C2)cc1.
What is the InChIKey of N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The InChIKey is LORHSSFMCXPPBY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-6-8-18(9-7-17)14-29-11-10-19(15-29)12-26-23(31)16-30-25(32)24-21(13-27-30)20-4-2-3-5-22(20)28-24/h2-9,13,19,28H,10-12,14-16H2,1H3,(H,26,31)/t19-/m0/s1.
What are the key properties of N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide has a molecular weight of 429.52 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 136826974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).