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

C32H38N8O2 — CID 46855310

IUPAC1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCN1CCN(c2cc(N3CCN(C)CC3)nc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C32H38N8O2/c1-36-11-15-38(16-12-36)28-20-29(39-17-13-37(2)14-18-39)35-32(34-28)40-10-9-24-23-5-3-4-6-25(23)33-30(24)31(40)22-7-8-26-27(19-22)42-21-41-26/h3-8,19-20,31,33H,9-18,21H2,1-2H3
InChIKeyJNRXLWVALXBKDQ-UHFFFAOYSA-N
MW566.71 g/mol
LogP3.34
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 46855310) has the molecular formula C32H38N8O2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID46855310
Molecular FormulaC32H38N8O2
Molecular Weight566.71 g/mol
Exact Mass566.31
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCN1CCN(c2cc(N3CCN(C)CC3)nc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C32H38N8O2/c1-36-11-15-38(16-12-36)28-20-29(39-17-13-37(2)14-18-39)35-32(34-28)40-10-9-24-23-5-3-4-6-25(23)33-30(24)31(40)22-7-8-26-27(19-22)42-21-41-26/h3-8,19-20,31,33H,9-18,21H2,1-2H3
InChIKeyJNRXLWVALXBKDQ-UHFFFAOYSA-N
XLogP3.34
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 53.34
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-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 46855310) is 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CN1CCN(c2cc(N3CCN(C)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-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is JNRXLWVALXBKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O2/c1-36-11-15-38(16-12-36)28-20-29(39-17-13-37(2)14-18-39)35-32(34-28)40-10-9-24-23-5-3-4-6-25(23)33-30(24)31(40)22-7-8-26-27(19-22)42-21-41-26/h3-8,19-20,31,33H,9-18,21H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[4,6-bis(4-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 566.71 g/mol, XLogP of 3.34, 4 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-methylpiperazin-1-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 46855310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).