[1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate

C46H54ClN7O3 — CID 123205474

IUPAC[1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate
SMILESCc1ccc2c(c1)c1c(n2C)C(CC(C)(OC(=O)C(C)N)c2cccnc2)CN(Cc2ccc(C(C)(O)CC3CN(C)Cc4c3n(C)c3ccc(Cl)cc43)cn2)C1
InChIInChI=1S/C46H54ClN7O3/c1-28-10-14-40-36(17-28)39-27-54(24-31(43(39)52(40)6)20-46(4,57-44(55)29(2)48)33-9-8-16-49-21-33)25-35-13-11-32(22-50-35)45(3,56)19-30-23-51(5)26-38-37-18-34(47)12-15-41(37)53(7)42(30)38/h8-18,21-22,29-31,56H,19-20,23-27,48H2,1-7H3
InChIKeyHFVNHYOXDFEJNS-UHFFFAOYSA-N
MW788.44 g/mol
LogP7.54
Rot. Bonds10

About [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate

[1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate (PubChem CID 123205474) has the molecular formula C46H54ClN7O3 and a molecular weight of 788.44 g/mol. Its IUPAC name is [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate.

Molecular Properties

Compound Name[1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate
PubChem CID123205474
Molecular FormulaC46H54ClN7O3
Molecular Weight788.44 g/mol
Exact Mass787.40
IUPAC Name[1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate
SMILESCc1ccc2c(c1)c1c(n2C)C(CC(C)(OC(=O)C(C)N)c2cccnc2)CN(Cc2ccc(C(C)(O)CC3CN(C)Cc4c3n(C)c3ccc(Cl)cc43)cn2)C1
InChIInChI=1S/C46H54ClN7O3/c1-28-10-14-40-36(17-28)39-27-54(24-31(43(39)52(40)6)20-46(4,57-44(55)29(2)48)33-9-8-16-49-21-33)25-35-13-11-32(22-50-35)45(3,56)19-30-23-51(5)26-38-37-18-34(47)12-15-41(37)53(7)42(30)38/h8-18,21-22,29-31,56H,19-20,23-27,48H2,1-7H3
InChIKeyHFVNHYOXDFEJNS-UHFFFAOYSA-N
XLogP7.54
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.44
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate with MolForge

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Related Compounds

[1-(7,10-Dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate
CID 53373290
[1-(7,10-Dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-4-methylpentanoate
CID 53373291
[1-(7,10-Dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate
CID 53373425
[1-(9-Chloro-2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-7-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-4-methylpentanoate
CID 68260922
[2-pyridin-3-yl-1-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)propan-2-yl] 2-amino-3-methylbutanoate
CID 68260975
[2-pyridin-3-yl-1-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)propan-2-yl] 2-aminopropanoate
CID 68260983
[2-pyridin-3-yl-1-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)propan-2-yl] 2-amino-4-methylpentanoate
CID 68260984
[2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)propan-2-yl] 2-aminopropanoate
CID 68270624
1-(6-Chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol
CID 123666286
4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol
CID 123668145
[1-[2-[[[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]methylamino]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate
CID 123954700
(2S)-1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-[2-[8-chloro-5-[3-(6-methyl-3-pyridinyl)propyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-pyridinyl]propan-2-ol
CID 143798755

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate?
The IUPAC name of [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate (CID 123205474) is [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate.
What is the SMILES notation for [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate?
The canonical SMILES for [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate is Cc1ccc2c(c1)c1c(n2C)C(CC(C)(OC(=O)C(C)N)c2cccnc2)CN(Cc2ccc(C(C)(O)CC3CN(C)Cc4c3n(C)c3ccc(Cl)cc43)cn2)C1.
What is the InChIKey of [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate?
The InChIKey is HFVNHYOXDFEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54ClN7O3/c1-28-10-14-40-36(17-28)39-27-54(24-31(43(39)52(40)6)20-46(4,57-44(55)29(2)48)33-9-8-16-49-21-33)25-35-13-11-32(22-50-35)45(3,56)19-30-23-51(5)26-38-37-18-34(47)12-15-41(37)53(7)42(30)38/h8-18,21-22,29-31,56H,19-20,23-27,48H2,1-7H3.
What are the key properties of [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate?
[1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate has a molecular weight of 788.44 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[5-[1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl)-2-hydroxypropan-2-yl]-2-pyridinyl]methyl]-5,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-4-yl]-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate is sourced from PubChem (CID 123205474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).