(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide

C24H24N4O4 — CID 95059320

IUPAC(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
SMILESC[C@@H](NC(=O)[C@H](C)n1c2ccccc2c2cnn(C)c(=O)c21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H24N4O4/c1-14(16-8-9-20-21(12-16)32-11-10-31-20)26-23(29)15(2)28-19-7-5-4-6-17(19)18-13-25-27(3)24(30)22(18)28/h4-9,12-15H,10-11H2,1-3H3,(H,26,29)/t14-,15+/m1/s1
InChIKeyZIXRCPAPTLQUNZ-CABCVRRESA-N
MW432.48 g/mol
LogP3.10
Rot. Bonds4

About (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide

(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide (PubChem CID 95059320) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
PubChem CID95059320
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
SMILESC[C@@H](NC(=O)[C@H](C)n1c2ccccc2c2cnn(C)c(=O)c21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H24N4O4/c1-14(16-8-9-20-21(12-16)32-11-10-31-20)26-23(29)15(2)28-19-7-5-4-6-17(19)18-13-25-27(3)24(30)22(18)28/h4-9,12-15H,10-11H2,1-3H3,(H,26,29)/t14-,15+/m1/s1
InChIKeyZIXRCPAPTLQUNZ-CABCVRRESA-N
XLogP3.10
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95116877
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid
CID 6623394
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 53207440
N-[(2-fluorophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055058
3-methyl-5-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyridazino[4,5-b]indol-4-one
CID 6623617
(2S)-N-[(3-bromophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95064642
(2R)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95059302
3-methyl-5-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]pyridazino[4,5-b]indol-4-one
CID 53043794
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 95059258
N-[(4-ethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055069
(2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95059123
N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53043793

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide (CID 95059320) is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide is C[C@@H](NC(=O)[C@H](C)n1c2ccccc2c2cnn(C)c(=O)c21)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The InChIKey is ZIXRCPAPTLQUNZ-CABCVRRESA-N. The full InChI is InChI=1S/C24H24N4O4/c1-14(16-8-9-20-21(12-16)32-11-10-31-20)26-23(29)15(2)28-19-7-5-4-6-17(19)18-13-25-27(3)24(30)22(18)28/h4-9,12-15H,10-11H2,1-3H3,(H,26,29)/t14-,15+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide has a molecular weight of 432.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide is sourced from PubChem (CID 95059320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).