2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C26H30N4O3 — CID 660161

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(Cc2ccc4c(c2)OCO4)CC1)CC3
InChIInChI=1S/C26H30N4O3/c1-18-2-4-22-20(12-18)21-15-30(7-6-23(21)27-22)26(31)16-29-10-8-28(9-11-29)14-19-3-5-24-25(13-19)33-17-32-24/h2-5,12-13,27H,6-11,14-17H2,1H3
InChIKeyCXBSZNOKLYYNQU-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.91
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 660161) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID660161
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(Cc2ccc4c(c2)OCO4)CC1)CC3
InChIInChI=1S/C26H30N4O3/c1-18-2-4-22-20(12-18)21-15-30(7-6-23(21)27-22)26(31)16-29-10-8-28(9-11-29)14-19-3-5-24-25(13-19)33-17-32-24/h2-5,12-13,27H,6-11,14-17H2,1H3
InChIKeyCXBSZNOKLYYNQU-UHFFFAOYSA-N
XLogP2.91
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tadalafil
CID 110635
2-(1,3-Benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4687521
Nortadalafil
CID 9820973
Aminotadalafil
CID 10178467
Tadalafil, (6R,12aS)-
CID 9821704
tert-butyl N-[2-[(3R)-3-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 56955192
(1S)-20-methoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
CID 76071739
N-Butyl nortadalafil
CID 11059087
3-[4-(4-Benzo[1,3]dioxol-5-yl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-5-methoxy-1H-indole
CID 44396410
N-[2-[5-methoxy-2-[(5-methyl-2,3-dihydroindol-1-yl)methyl]-1H-indol-3-yl]ethyl]acetamide
CID 25210133
N-[2-[2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 25210135
3,4-Dimethoxybenzyl-1,2,3,4-tetrahydro-beta-carboline
CID 517898

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 660161) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(Cc2ccc4c(c2)OCO4)CC1)CC3.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is CXBSZNOKLYYNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-2-4-22-20(12-18)21-15-30(7-6-23(21)27-22)26(31)16-29-10-8-28(9-11-29)14-19-3-5-24-25(13-19)33-17-32-24/h2-5,12-13,27H,6-11,14-17H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 446.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 660161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).