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

C26H35N3O2 — CID 11854098

IUPAC(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C26H35N3O2/c1-3-11-29-24-5-4-20(26(30)27-12-6-19(2)7-13-27)17-22(24)23-18-28(14-8-25(23)29)21-9-15-31-16-10-21/h3-5,17,19,21H,1,6-16,18H2,2H3
InChIKeyJLYURUXNAAKJAD-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.24
Rot. Bonds4

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

(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (PubChem CID 11854098) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
PubChem CID11854098
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C26H35N3O2/c1-3-11-29-24-5-4-20(26(30)27-12-6-19(2)7-13-27)17-22(24)23-18-28(14-8-25(23)29)21-9-15-31-16-10-21/h3-5,17,19,21H,1,6-16,18H2,2H3
InChIKeyJLYURUXNAAKJAD-UHFFFAOYSA-N
XLogP4.24
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (CID 11854098) is (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2.
What is the InChIKey of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The InChIKey is JLYURUXNAAKJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-3-11-29-24-5-4-20(26(30)27-12-6-19(2)7-13-27)17-22(24)23-18-28(14-8-25(23)29)21-9-15-31-16-10-21/h3-5,17,19,21H,1,6-16,18H2,2H3.
What are the key properties of (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone has a molecular weight of 421.59 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is sourced from PubChem (CID 11854098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).