1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C34H42N8O2 — CID 46855311

IUPAC1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCN1CCN(c2cc(N3CCN(CC)CC3)nc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C34H42N8O2/c1-3-38-13-17-40(18-14-38)30-22-31(41-19-15-39(4-2)16-20-41)37-34(36-30)42-12-11-26-25-7-5-6-8-27(25)35-32(26)33(42)24-9-10-28-29(21-24)44-23-43-28/h5-10,21-22,33,35H,3-4,11-20,23H2,1-2H3
InChIKeyZTPCBWCUAUBETJ-UHFFFAOYSA-N
MW594.76 g/mol
LogP4.12
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 46855311) has the molecular formula C34H42N8O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID46855311
Molecular FormulaC34H42N8O2
Molecular Weight594.76 g/mol
Exact Mass594.34
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCN1CCN(c2cc(N3CCN(CC)CC3)nc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C34H42N8O2/c1-3-38-13-17-40(18-14-38)30-22-31(41-19-15-39(4-2)16-20-41)37-34(36-30)42-12-11-26-25-7-5-6-8-27(25)35-32(26)33(42)24-9-10-28-29(21-24)44-23-43-28/h5-10,21-22,33,35H,3-4,11-20,23H2,1-2H3
InChIKeyZTPCBWCUAUBETJ-UHFFFAOYSA-N
XLogP4.12
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.76
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 46855311) is 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCN1CCN(c2cc(N3CCN(CC)CC3)nc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is ZTPCBWCUAUBETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O2/c1-3-38-13-17-40(18-14-38)30-22-31(41-19-15-39(4-2)16-20-41)37-34(36-30)42-12-11-26-25-7-5-6-8-27(25)35-32(26)33(42)24-9-10-28-29(21-24)44-23-43-28/h5-10,21-22,33,35H,3-4,11-20,23H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 594.76 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 46855311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).