(2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide

C21H26N4O2 — CID 92668803

IUPAC(2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
SMILESCC[C@H](C(=O)NC1CCC(C)CC1)n1c2ccccc2c2cn[nH]c(=O)c21
InChIInChI=1S/C21H26N4O2/c1-3-17(20(26)23-14-10-8-13(2)9-11-14)25-18-7-5-4-6-15(18)16-12-22-24-21(27)19(16)25/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,23,26)(H,24,27)/t13?,14?,17-/m1/s1
InChIKeyWEDVPDFBHUYSCC-MQBCKMQZSA-N
MW366.47 g/mol
LogP3.52
Rot. Bonds4

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

(2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide (PubChem CID 92668803) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
PubChem CID92668803
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide
SMILESCC[C@H](C(=O)NC1CCC(C)CC1)n1c2ccccc2c2cn[nH]c(=O)c21
InChIInChI=1S/C21H26N4O2/c1-3-17(20(26)23-14-10-8-13(2)9-11-14)25-18-7-5-4-6-15(18)16-12-22-24-21(27)19(16)25/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,23,26)(H,24,27)/t13?,14?,17-/m1/s1
InChIKeyWEDVPDFBHUYSCC-MQBCKMQZSA-N
XLogP3.52
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The IUPAC name of (2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide (CID 92668803) is (2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide.
What is the SMILES notation for (2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The canonical SMILES for (2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide is CC[C@H](C(=O)NC1CCC(C)CC1)n1c2ccccc2c2cn[nH]c(=O)c21.
What is the InChIKey of (2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
The InChIKey is WEDVPDFBHUYSCC-MQBCKMQZSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-17(20(26)23-14-10-8-13(2)9-11-14)25-18-7-5-4-6-15(18)16-12-22-24-21(27)19(16)25/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,23,26)(H,24,27)/t13?,14?,17-/m1/s1.
What are the key properties of (2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide?
(2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide has a molecular weight of 366.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methylcyclohexyl)-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)butanamide is sourced from PubChem (CID 92668803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).