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

C26H37N3O3 — CID 11855947

IUPAC[5-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C26H37N3O3/c1-19-5-10-27(11-6-19)26(30)20-3-4-24-22(17-20)23-18-28(21-8-14-32-15-9-21)12-7-25(23)29(24)13-16-31-2/h3-4,17,19,21H,5-16,18H2,1-2H3
InChIKeyQCOQITYVWOXUCU-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.70
Rot. Bonds5

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

[5-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 11855947) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is [5-(2-methoxyethyl)-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-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID11855947
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name[5-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C26H37N3O3/c1-19-5-10-27(11-6-19)26(30)20-3-4-24-22(17-20)23-18-28(21-8-14-32-15-9-21)12-7-25(23)29(24)13-16-31-2/h3-4,17,19,21H,5-16,18H2,1-2H3
InChIKeyQCOQITYVWOXUCU-UHFFFAOYSA-N
XLogP3.70
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296376
(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
CID 57390959
[2-(cyclohex-3-en-1-ylmethyl)-5-(2-methoxyethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 11856477
2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 68590668
[5-(2-methoxyethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 11855948
(4,4-dimethylpiperidin-1-yl)-[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
CID 59316076
1-[4-[8-(4-methylpiperidine-1-carbonyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]piperidin-1-yl]ethanone
CID 11854100
[2-[(2R)-2-hydroxycyclopentyl]-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 59316053
acetylene;[2-(cyclopropylmethyl)-5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296378
ethane;methyl 5-methylsulfinyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 143647993
methyl 2-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]benzoate
CID 59316016
(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 161376951

Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxyethyl)-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-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 11855947) is [5-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is COCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2.
What is the InChIKey of [5-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is QCOQITYVWOXUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-19-5-10-27(11-6-19)26(30)20-3-4-24-22(17-20)23-18-28(21-8-14-32-15-9-21)12-7-25(23)29(24)13-16-31-2/h3-4,17,19,21H,5-16,18H2,1-2H3.
What are the key properties of [5-(2-methoxyethyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?
[5-(2-methoxyethyl)-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 439.60 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxyethyl)-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 11855947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).