(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide

C22H29N5O2 — CID 95064518

IUPAC(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide
SMILESCC[C@@H](C(=O)NCCN1CCCCC1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C22H29N5O2/c1-3-18(21(28)23-11-14-26-12-7-4-8-13-26)27-19-10-6-5-9-16(19)17-15-24-25(2)22(29)20(17)27/h5-6,9-10,15,18H,3-4,7-8,11-14H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyUJWQHQWJUOYJNR-SFHVURJKSA-N
MW395.51 g/mol
LogP2.44
Rot. Bonds6

About (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide

(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide (PubChem CID 95064518) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide
PubChem CID95064518
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide
SMILESCC[C@@H](C(=O)NCCN1CCCCC1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C22H29N5O2/c1-3-18(21(28)23-11-14-26-12-7-4-8-13-26)27-19-10-6-5-9-16(19)17-15-24-25(2)22(29)20(17)27/h5-6,9-10,15,18H,3-4,7-8,11-14H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyUJWQHQWJUOYJNR-SFHVURJKSA-N
XLogP2.44
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059630
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53044136
(2R)-N-cyclooctyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064515
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-phenylethyl)butanamide
CID 53044114
3-methyl-5-[(2R)-1-oxo-1-piperidin-1-ylbutan-2-yl]pyridazino[4,5-b]indol-4-one
CID 95059380
(2R)-N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059426
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 53044116
(2R)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(3-propylsulfanylpropyl)butanamide
CID 95059646
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059393
(2R)-N-[2-(furan-2-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064558
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 53207440
(2S)-N-[(4-methoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide?
The IUPAC name of (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide (CID 95064518) is (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide.
What is the SMILES notation for (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide?
The canonical SMILES for (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide is CC[C@@H](C(=O)NCCN1CCCCC1)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide?
The InChIKey is UJWQHQWJUOYJNR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-3-18(21(28)23-11-14-26-12-7-4-8-13-26)27-19-10-6-5-9-16(19)17-15-24-25(2)22(29)20(17)27/h5-6,9-10,15,18H,3-4,7-8,11-14H2,1-2H3,(H,23,28)/t18-/m0/s1.
What are the key properties of (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide?
(2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide has a molecular weight of 395.51 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(2-piperidin-1-ylethyl)butanamide is sourced from PubChem (CID 95064518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).