N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C54H63N11O2S — CID 143870510

IUPACN'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESCS(=O)(=O)n1c2cnc(CN(CCCCN)[C@H]3CCCc4cccnc43)cc2c2cccc(-c3ccnc4c3CCC[C@@H]4N(CCCN3CCNCC3)Cc3nccc4c3[nH]c3ccccc34)c21
InChIInChI=1S/C54H63N11O2S/c1-68(66,67)65-50-34-60-38(35-63(29-5-4-22-55)48-18-6-11-37-12-9-23-58-51(37)48)33-45(50)44-16-7-15-43(54(44)65)39-20-25-59-53-41(39)14-8-19-49(53)64(30-10-28-62-31-26-56-27-32-62)36-47-52-42(21-24-57-47)40-13-2-3-17-46(40)61-52/h2-3,7,9,12-13,15-17,20-21,23-25,33-34,48-49,56,61H,4-6,8,10-11,14,18-19,22,26-32,35-36,55H2,1H3/t48-,49-/m0/s1
InChIKeyQECRKPNDVLKMMC-GTMCEHENSA-N
MW930.24 g/mol
LogP8.28
Rot. Bonds16

About N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 143870510) has the molecular formula C54H63N11O2S and a molecular weight of 930.24 g/mol. Its IUPAC name is N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID143870510
Molecular FormulaC54H63N11O2S
Molecular Weight930.24 g/mol
Exact Mass929.49
IUPAC NameN'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESCS(=O)(=O)n1c2cnc(CN(CCCCN)[C@H]3CCCc4cccnc43)cc2c2cccc(-c3ccnc4c3CCC[C@@H]4N(CCCN3CCNCC3)Cc3nccc4c3[nH]c3ccccc34)c21
InChIInChI=1S/C54H63N11O2S/c1-68(66,67)65-50-34-60-38(35-63(29-5-4-22-55)48-18-6-11-37-12-9-23-58-51(37)48)33-45(50)44-16-7-15-43(54(44)65)39-20-25-59-53-41(39)14-8-19-49(53)64(30-10-28-62-31-26-56-27-32-62)36-47-52-42(21-24-57-47)40-13-2-3-17-46(40)61-52/h2-3,7,9,12-13,15-17,20-21,23-25,33-34,48-49,56,61H,4-6,8,10-11,14,18-19,22,26-32,35-36,55H2,1H3/t48-,49-/m0/s1
InChIKeyQECRKPNDVLKMMC-GTMCEHENSA-N
XLogP8.28
TPSA154.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.24
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

Usambarensine
CID 5281413
(2R,3Z,12bS)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 5315138
N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 44242663
(8S)-N-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176450
(8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176471
N'-[[9-(3-piperazin-1-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 59176504
(8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176597
(8S)-N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176639
N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 70923321
N-ethyl-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 70924166
N'-[[9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 70924198
(8S)-N-(3-piperazin-1-ylpropyl)-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 70924205

Frequently Asked Questions

What is the IUPAC name of N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 143870510) is N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is CS(=O)(=O)n1c2cnc(CN(CCCCN)[C@H]3CCCc4cccnc43)cc2c2cccc(-c3ccnc4c3CCC[C@@H]4N(CCCN3CCNCC3)Cc3nccc4c3[nH]c3ccccc34)c21.
What is the InChIKey of N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is QECRKPNDVLKMMC-GTMCEHENSA-N. The full InChI is InChI=1S/C54H63N11O2S/c1-68(66,67)65-50-34-60-38(35-63(29-5-4-22-55)48-18-6-11-37-12-9-23-58-51(37)48)33-45(50)44-16-7-15-43(54(44)65)39-20-25-59-53-41(39)14-8-19-49(53)64(30-10-28-62-31-26-56-27-32-62)36-47-52-42(21-24-57-47)40-13-2-3-17-46(40)61-52/h2-3,7,9,12-13,15-17,20-21,23-25,33-34,48-49,56,61H,4-6,8,10-11,14,18-19,22,26-32,35-36,55H2,1H3/t48-,49-/m0/s1.
What are the key properties of N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 930.24 g/mol, XLogP of 8.28, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[9-methylsulfonyl-8-[(8S)-8-[3-piperazin-1-ylpropyl(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]pyrido[3,4-b]indol-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 143870510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).