9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole

C52H58N6O4 — CID 127029347

IUPAC9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole
SMILESCCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5c(-c5ccc(OC)c(OC)c5)n4)CC3)nc(-c3ccc(OC)c(OC)c3)c21
InChIInChI=1S/C52H58N6O4/c1-7-9-23-57-43-17-13-11-15-39(43)41-31-37(53-49(51(41)57)35-19-21-45(59-3)47(29-35)61-5)33-55-25-27-56(28-26-55)34-38-32-42-40-16-12-14-18-44(40)58(24-10-8-2)52(42)50(54-38)36-20-22-46(60-4)48(30-36)62-6/h11-22,29-32H,7-10,23-28,33-34H2,1-6H3
InChIKeyDLRBBUZTEDRZIF-UHFFFAOYSA-N
MW831.07 g/mol
LogP10.98
Rot. Bonds16

About 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole

9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole (PubChem CID 127029347) has the molecular formula C52H58N6O4 and a molecular weight of 831.07 g/mol. Its IUPAC name is 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole
PubChem CID127029347
Molecular FormulaC52H58N6O4
Molecular Weight831.07 g/mol
Exact Mass830.45
IUPAC Name9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole
SMILESCCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5c(-c5ccc(OC)c(OC)c5)n4)CC3)nc(-c3ccc(OC)c(OC)c3)c21
InChIInChI=1S/C52H58N6O4/c1-7-9-23-57-43-17-13-11-15-39(43)41-31-37(53-49(51(41)57)35-19-21-45(59-3)47(29-35)61-5)33-55-25-27-56(28-26-55)34-38-32-42-40-16-12-14-18-44(40)58(24-10-8-2)52(42)50(54-38)36-20-22-46(60-4)48(30-36)62-6/h11-22,29-32H,7-10,23-28,33-34H2,1-6H3
InChIKeyDLRBBUZTEDRZIF-UHFFFAOYSA-N
XLogP10.98
TPSA79.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.07
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole?
The IUPAC name of 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole (CID 127029347) is 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole.
What is the SMILES notation for 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole?
The canonical SMILES for 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole is CCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5c(-c5ccc(OC)c(OC)c5)n4)CC3)nc(-c3ccc(OC)c(OC)c3)c21.
What is the InChIKey of 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole?
The InChIKey is DLRBBUZTEDRZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N6O4/c1-7-9-23-57-43-17-13-11-15-39(43)41-31-37(53-49(51(41)57)35-19-21-45(59-3)47(29-35)61-5)33-55-25-27-56(28-26-55)34-38-32-42-40-16-12-14-18-44(40)58(24-10-8-2)52(42)50(54-38)36-20-22-46(60-4)48(30-36)62-6/h11-22,29-32H,7-10,23-28,33-34H2,1-6H3.
What are the key properties of 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole?
9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole has a molecular weight of 831.07 g/mol, XLogP of 10.98, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-3-[[4-[[9-butyl-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4-dimethoxyphenyl)pyrido[3,4-b]indole is sourced from PubChem (CID 127029347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).