9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole

C54H62N6O6 — CID 127029628

IUPAC9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole
SMILESCCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5c(-c5cc(OC)c(OC)c(OC)c5)n4)CC3)nc(-c3cc(OC)c(OC)c(OC)c3)c21
InChIInChI=1S/C54H62N6O6/c1-9-11-21-59-43-19-15-13-17-39(43)41-31-37(55-49(51(41)59)35-27-45(61-3)53(65-7)46(28-35)62-4)33-57-23-25-58(26-24-57)34-38-32-42-40-18-14-16-20-44(40)60(22-12-10-2)52(42)50(56-38)36-29-47(63-5)54(66-8)48(30-36)64-6/h13-20,27-32H,9-12,21-26,33-34H2,1-8H3
InChIKeySBUNNOWGKGZUEV-UHFFFAOYSA-N
MW891.13 g/mol
LogP11.00
Rot. Bonds18

About 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole

9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole (PubChem CID 127029628) has the molecular formula C54H62N6O6 and a molecular weight of 891.13 g/mol. Its IUPAC name is 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole
PubChem CID127029628
Molecular FormulaC54H62N6O6
Molecular Weight891.13 g/mol
Exact Mass890.47
IUPAC Name9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole
SMILESCCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5c(-c5cc(OC)c(OC)c(OC)c5)n4)CC3)nc(-c3cc(OC)c(OC)c(OC)c3)c21
InChIInChI=1S/C54H62N6O6/c1-9-11-21-59-43-19-15-13-17-39(43)41-31-37(55-49(51(41)59)35-27-45(61-3)53(65-7)46(28-35)62-4)33-57-23-25-58(26-24-57)34-38-32-42-40-18-14-16-20-44(40)60(22-12-10-2)52(42)50(56-38)36-29-47(63-5)54(66-8)48(30-36)64-6/h13-20,27-32H,9-12,21-26,33-34H2,1-8H3
InChIKeySBUNNOWGKGZUEV-UHFFFAOYSA-N
XLogP11.00
TPSA97.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.13
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 130247663
(E)-3-(3,4,5-trimethoxyphenyl)-N-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
CID 130269606
4-[[4-[(9-Ethylcarbazol-3-yl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 3368243
(3S,14S,17S,28S)-14,28-bis(3,4,5-trimethoxyphenyl)-1,12,15,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-5(13),6,8,10,19(27),20,22,24-octaene-2,16-dione
CID 6917325
[1-(3,4-Dimethoxyphenyl)-2-(hydroxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
CID 71575108
[2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
CID 71575319
[9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
CID 71575538
9-Ethyl-3-[1-(3,4,5-trimethoxyphenyl)ethenyl]carbazole
CID 122182381
9-ethyl-3-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]carbazole
CID 122182382
8-methoxy-5-[9-(8-methoxy-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186443
[3-[6-(3,4,5-Trimethoxyphenyl)-2-pyridinyl]indol-1-yl]methanol
CID 162644698
1-Methyl-3-[6-(3,4,5-trimethoxyphenyl)-2-pyridinyl]indole
CID 162667717

Frequently Asked Questions

What is the IUPAC name of 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole?
The IUPAC name of 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole (CID 127029628) is 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole.
What is the SMILES notation for 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole?
The canonical SMILES for 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole is CCCCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CCCC)c5c(-c5cc(OC)c(OC)c(OC)c5)n4)CC3)nc(-c3cc(OC)c(OC)c(OC)c3)c21.
What is the InChIKey of 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole?
The InChIKey is SBUNNOWGKGZUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N6O6/c1-9-11-21-59-43-19-15-13-17-39(43)41-31-37(55-49(51(41)59)35-27-45(61-3)53(65-7)46(28-35)62-4)33-57-23-25-58(26-24-57)34-38-32-42-40-18-14-16-20-44(40)60(22-12-10-2)52(42)50(56-38)36-29-47(63-5)54(66-8)48(30-36)64-6/h13-20,27-32H,9-12,21-26,33-34H2,1-8H3.
What are the key properties of 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole?
9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole has a molecular weight of 891.13 g/mol, XLogP of 11.00, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-3-[[4-[[9-butyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole is sourced from PubChem (CID 127029628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).