tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate

C39H51N7O4 — CID 68794023

IUPACtert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCN(Cc2nccc3c4ccccc4n(CC(=O)N4CCOCC4)c23)C2CCCc3cccnc32)CC1
InChIInChI=1S/C39H51N7O4/c1-39(2,3)50-38(48)44-21-19-42(20-22-44)17-8-18-45(34-13-6-9-29-10-7-15-41-36(29)34)27-32-37-31(14-16-40-32)30-11-4-5-12-33(30)46(37)28-35(47)43-23-25-49-26-24-43/h4-5,7,10-12,14-16,34H,6,8-9,13,17-28H2,1-3H3
InChIKeyRDOUWCGZFBSERT-UHFFFAOYSA-N
MW681.88 g/mol
LogP5.27
Rot. Bonds9

About tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate (PubChem CID 68794023) has the molecular formula C39H51N7O4 and a molecular weight of 681.88 g/mol. Its IUPAC name is tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate
PubChem CID68794023
Molecular FormulaC39H51N7O4
Molecular Weight681.88 g/mol
Exact Mass681.40
IUPAC Nametert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCN(Cc2nccc3c4ccccc4n(CC(=O)N4CCOCC4)c23)C2CCCc3cccnc32)CC1
InChIInChI=1S/C39H51N7O4/c1-39(2,3)50-38(48)44-21-19-42(20-22-44)17-8-18-45(34-13-6-9-29-10-7-15-41-36(29)34)27-32-37-31(14-16-40-32)30-11-4-5-12-33(30)46(37)28-35(47)43-23-25-49-26-24-43/h4-5,7,10-12,14-16,34H,6,8-9,13,17-28H2,1-3H3
InChIKeyRDOUWCGZFBSERT-UHFFFAOYSA-N
XLogP5.27
TPSA96.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate (CID 68794023) is tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCN(Cc2nccc3c4ccccc4n(CC(=O)N4CCOCC4)c23)C2CCCc3cccnc32)CC1.
What is the InChIKey of tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate?
The InChIKey is RDOUWCGZFBSERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7O4/c1-39(2,3)50-38(48)44-21-19-42(20-22-44)17-8-18-45(34-13-6-9-29-10-7-15-41-36(29)34)27-32-37-31(14-16-40-32)30-11-4-5-12-33(30)46(37)28-35(47)43-23-25-49-26-24-43/h4-5,7,10-12,14-16,34H,6,8-9,13,17-28H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate has a molecular weight of 681.88 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[9-(2-morpholin-4-yl-2-oxoethyl)pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 68794023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).