4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

C33H36N6 — CID 90013708

IUPAC4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(N6CCN(Cc7ccccc7)CC6)c5c4c3)cc2)CC1
InChIInChI=1S/C33H36N6/c1-36-15-19-38(20-16-36)28-10-7-26(8-11-28)27-9-12-30-29(23-27)32-31(13-14-34-33(32)35-30)39-21-17-37(18-22-39)24-25-5-3-2-4-6-25/h2-14,23H,15-22,24H2,1H3,(H,34,35)
InChIKeyUXRFIIWYYBNROF-UHFFFAOYSA-N
MW516.69 g/mol
LogP5.46
Rot. Bonds5

About 4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (PubChem CID 90013708) has the molecular formula C33H36N6 and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
PubChem CID90013708
Molecular FormulaC33H36N6
Molecular Weight516.69 g/mol
Exact Mass516.30
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(N6CCN(Cc7ccccc7)CC6)c5c4c3)cc2)CC1
InChIInChI=1S/C33H36N6/c1-36-15-19-38(20-16-36)28-10-7-26(8-11-28)27-9-12-30-29(23-27)32-31(13-14-34-33(32)35-30)39-21-17-37(18-22-39)24-25-5-3-2-4-6-25/h2-14,23H,15-22,24H2,1H3,(H,34,35)
InChIKeyUXRFIIWYYBNROF-UHFFFAOYSA-N
XLogP5.46
TPSA41.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (CID 90013708) is 4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(N6CCN(Cc7ccccc7)CC6)c5c4c3)cc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The InChIKey is UXRFIIWYYBNROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6/c1-36-15-19-38(20-16-36)28-10-7-26(8-11-28)27-9-12-30-29(23-27)32-31(13-14-34-33(32)35-30)39-21-17-37(18-22-39)24-25-5-3-2-4-6-25/h2-14,23H,15-22,24H2,1H3,(H,34,35).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole has a molecular weight of 516.69 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 90013708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).