(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide

C24H33N5O2 — CID 92668811

IUPAC(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
SMILESCC[C@@H](C(=O)NCCCN1C[C@H](C)C[C@H](C)C1)n1c2ccccc2c2cn[nH]c(=O)c21
InChIInChI=1S/C24H33N5O2/c1-4-20(23(30)25-10-7-11-28-14-16(2)12-17(3)15-28)29-21-9-6-5-8-18(21)19-13-26-27-24(31)22(19)29/h5-6,8-9,13,16-17,20H,4,7,10-12,14-15H2,1-3H3,(H,25,30)(H,27,31)/t16-,17+,20-/m0/s1
InChIKeyRYUKCKMMZBZOQH-QKLQHJQFSA-N
MW423.56 g/mol
LogP3.31
Rot. Bonds7

About (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide

(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 92668811) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID92668811
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
SMILESCC[C@@H](C(=O)NCCCN1C[C@H](C)C[C@H](C)C1)n1c2ccccc2c2cn[nH]c(=O)c21
InChIInChI=1S/C24H33N5O2/c1-4-20(23(30)25-10-7-11-28-14-16(2)12-17(3)15-28)29-21-9-6-5-8-18(21)19-13-26-27-24(31)22(19)29/h5-6,8-9,13,16-17,20H,4,7,10-12,14-15H2,1-3H3,(H,25,30)(H,27,31)/t16-,17+,20-/m0/s1
InChIKeyRYUKCKMMZBZOQH-QKLQHJQFSA-N
XLogP3.31
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide (CID 92668811) is (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide is CC[C@@H](C(=O)NCCCN1C[C@H](C)C[C@H](C)C1)n1c2ccccc2c2cn[nH]c(=O)c21.
What is the InChIKey of (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is RYUKCKMMZBZOQH-QKLQHJQFSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-4-20(23(30)25-10-7-11-28-14-16(2)12-17(3)15-28)29-21-9-6-5-8-18(21)19-13-26-27-24(31)22(19)29/h5-6,8-9,13,16-17,20H,4,7,10-12,14-15H2,1-3H3,(H,25,30)(H,27,31)/t16-,17+,20-/m0/s1.
What are the key properties of (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 423.56 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 92668811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).