[5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

C26H33N5O4S — CID 57396173

IUPAC[5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3ccnc3)CCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C26H33N5O4S/c1-19-4-10-28(11-5-19)26(32)20-2-3-24-22(16-20)23-17-29(21-7-14-35-15-8-21)12-6-25(23)31(24)36(33,34)30-13-9-27-18-30/h2-3,9,13,16,18-19,21H,4-8,10-12,14-15,17H2,1H3
InChIKeyKQPJRFXWAWUUTE-UHFFFAOYSA-N
MW511.65 g/mol
LogP2.89
Rot. Bonds4

About [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

[5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 57396173) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID57396173
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name[5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3ccnc3)CCN(C3CCOCC3)C2)CC1
InChIInChI=1S/C26H33N5O4S/c1-19-4-10-28(11-5-19)26(32)20-2-3-24-22(16-20)23-17-29(21-7-14-35-15-8-21)12-6-25(23)31(24)36(33,34)30-13-9-27-18-30/h2-3,9,13,16,18-19,21H,4-8,10-12,14-15,17H2,1H3
InChIKeyKQPJRFXWAWUUTE-UHFFFAOYSA-N
XLogP2.89
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 57396173) is [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3ccnc3)CCN(C3CCOCC3)C2)CC1.
What is the InChIKey of [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is KQPJRFXWAWUUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-19-4-10-28(11-5-19)26(32)20-2-3-24-22(16-20)23-17-29(21-7-14-35-15-8-21)12-6-25(23)31(24)36(33,34)30-13-9-27-18-30/h2-3,9,13,16,18-19,21H,4-8,10-12,14-15,17H2,1H3.
What are the key properties of [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
[5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 511.65 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 57396173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).