(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide

C22H20N4O4 — CID 95116877

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
SMILESC[C@H](C(=O)NCc1ccc2c(c1)OCO2)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C22H20N4O4/c1-13(21(27)23-10-14-7-8-18-19(9-14)30-12-29-18)26-17-6-4-3-5-15(17)16-11-24-25(2)22(28)20(16)26/h3-9,11,13H,10,12H2,1-2H3,(H,23,27)/t13-/m1/s1
InChIKeyMFSYVAUBWHRBIS-CYBMUJFWSA-N
MW404.43 g/mol
LogP2.49
Rot. Bonds4

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide (PubChem CID 95116877) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
PubChem CID95116877
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
SMILESC[C@H](C(=O)NCc1ccc2c(c1)OCO2)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C22H20N4O4/c1-13(21(27)23-10-14-7-8-18-19(9-14)30-12-29-18)26-17-6-4-3-5-15(17)16-11-24-25(2)22(28)20(16)26/h3-9,11,13H,10,12H2,1-2H3,(H,23,27)/t13-/m1/s1
InChIKeyMFSYVAUBWHRBIS-CYBMUJFWSA-N
XLogP2.49
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055058
(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
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 53207440
(2R)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95059302
N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53043793
(2S)-N-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95059123
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid
CID 6623394
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide
CID 25330692
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylindazol-1-yl)propanamide
CID 20877626
(2S)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 95064601
N-[1-(furan-2-yl)propan-2-yl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide
CID 53055052
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide (CID 95116877) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide is C[C@H](C(=O)NCc1ccc2c(c1)OCO2)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
The InChIKey is MFSYVAUBWHRBIS-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-13(21(27)23-10-14-7-8-18-19(9-14)30-12-29-18)26-17-6-4-3-5-15(17)16-11-24-25(2)22(28)20(16)26/h3-9,11,13H,10,12H2,1-2H3,(H,23,27)/t13-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide has a molecular weight of 404.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanamide is sourced from PubChem (CID 95116877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).