(4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone

C23H28N4OS — CID 59315946

IUPAC(4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone
SMILESCc1nc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CNCC3)cs1
InChIInChI=1S/C23H28N4OS/c1-15-6-9-26(10-7-15)23(28)17-3-4-21-19(11-17)20-12-24-8-5-22(20)27(21)13-18-14-29-16(2)25-18/h3-4,11,14-15,24H,5-10,12-13H2,1-2H3
InChIKeyIXJBOKLOKDOYKG-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.97
Rot. Bonds3

About (4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone

(4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone (PubChem CID 59315946) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone
PubChem CID59315946
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name(4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone
SMILESCc1nc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CNCC3)cs1
InChIInChI=1S/C23H28N4OS/c1-15-6-9-26(10-7-15)23(28)17-3-4-21-19(11-17)20-12-24-8-5-22(20)27(21)13-18-14-29-16(2)25-18/h3-4,11,14-15,24H,5-10,12-13H2,1-2H3
InChIKeyIXJBOKLOKDOYKG-UHFFFAOYSA-N
XLogP3.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone (CID 59315946) is (4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone is Cc1nc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CNCC3)cs1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone?
The InChIKey is IXJBOKLOKDOYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-15-6-9-26(10-7-15)23(28)17-3-4-21-19(11-17)20-12-24-8-5-22(20)27(21)13-18-14-29-16(2)25-18/h3-4,11,14-15,24H,5-10,12-13H2,1-2H3.
What are the key properties of (4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone?
(4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone has a molecular weight of 408.57 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone is sourced from PubChem (CID 59315946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).