1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline

C46H54N4 — CID 168844808

IUPAC1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(N3CCCc4ccc(C(C)(C)c5ccc6c(c5)N(c5cc(C)ccn5)CCC6)cc43)c(C(C)(C)C)c2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C46H54N4/c1-31-23-24-47-40(27-31)49-25-13-17-33-19-21-35(28-38(33)49)46(8,9)36-22-20-34-18-14-26-50(39(34)29-36)43-42(45(5,6)7)41(44(2,3)4)37(30-48-43)32-15-11-10-12-16-32/h10-12,15-16,19-24,27-30H,13-14,17-18,25-26H2,1-9H3/i10D,11D,12D,15D,16D
InChIKeySKEOIBICXWQOPY-DLVRKUMZSA-N
MW668.00 g/mol
LogP11.54
Rot. Bonds5

About 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline

1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline (PubChem CID 168844808) has the molecular formula C46H54N4 and a molecular weight of 668.00 g/mol. Its IUPAC name is 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline
PubChem CID168844808
Molecular FormulaC46H54N4
Molecular Weight668.00 g/mol
Exact Mass667.47
IUPAC Name1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(N3CCCc4ccc(C(C)(C)c5ccc6c(c5)N(c5cc(C)ccn5)CCC6)cc43)c(C(C)(C)C)c2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C46H54N4/c1-31-23-24-47-40(27-31)49-25-13-17-33-19-21-35(28-38(33)49)46(8,9)36-22-20-34-18-14-26-50(39(34)29-36)43-42(45(5,6)7)41(44(2,3)4)37(30-48-43)32-15-11-10-12-16-32/h10-12,15-16,19-24,27-30H,13-14,17-18,25-26H2,1-9H3/i10D,11D,12D,15D,16D
InChIKeySKEOIBICXWQOPY-DLVRKUMZSA-N
XLogP11.54
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.00
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]oxy]-3,4-dihydro-2H-quinoline
CID 168844783
5-tert-butyl-7-[[1-[3,4-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-7-yl]oxy]-1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinoline
CID 168844670
5-tert-butyl-1-(4-tert-butyl-2-pyridinyl)-7-[[1-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-7-yl]oxy]-3,4-dihydro-2H-quinoline
CID 168844799
1-[3,4-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-5-isocyano-7-[[1-(4-methyl-2-pyridinyl)-2,3,4,8-tetrahydroquinolin-8-id-7-yl]oxy]-2,3,4,8-tetrahydroquinolin-8-ide;platinum(2+)
CID 168844719
1-(4-methyl-5-phenyl-2-pyridinyl)-7-[2-[1-(4-methyl-2-pyridinyl)-2,3,4,8-tetrahydroquinolin-8-id-7-yl]propan-2-yl]-2,3,4,8-tetrahydroquinolin-8-ide;platinum(2+)
CID 168844737
5-tert-butyl-1-(4-tert-butyl-2-pyridinyl)-7-[[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]oxy]-3,4-dihydro-2H-quinoline
CID 168844653
5-tert-butyl-1-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-7-[[1-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-7-yl]oxy]-3,4-dihydro-2H-quinoline
CID 168844704
1-(4-tert-butyl-2-pyridinyl)-6-phenyl-3,4-dihydro-2H-quinolin-7-ol
CID 169066604
1-(4-methyl-2-pyridinyl)-7-[[1-(4-methyl-2-pyridinyl)-2,3,4,8-tetrahydroquinolin-8-id-7-yl]oxy]-2,3,4,8-tetrahydroquinolin-8-ide;platinum(2+)
CID 168844659
1-(4-tert-butyl-2-pyridinyl)-7-[2-[1-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-2,3,4,8-tetrahydroquinolin-8-id-7-yl]propan-2-yl]-2,3,4,8-tetrahydroquinolin-8-ide;platinum(2+)
CID 168844776
[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]methanamine
CID 24702103
1-(3-bromo-4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinoline
CID 106876518

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline (CID 168844808) is 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline is [2H]c1c([2H])c([2H])c(-c2cnc(N3CCCc4ccc(C(C)(C)c5ccc6c(c5)N(c5cc(C)ccn5)CCC6)cc43)c(C(C)(C)C)c2C(C)(C)C)c([2H])c1[2H].
What is the InChIKey of 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline?
The InChIKey is SKEOIBICXWQOPY-DLVRKUMZSA-N. The full InChI is InChI=1S/C46H54N4/c1-31-23-24-47-40(27-31)49-25-13-17-33-19-21-35(28-38(33)49)46(8,9)36-22-20-34-18-14-26-50(39(34)29-36)43-42(45(5,6)7)41(44(2,3)4)37(30-48-43)32-15-11-10-12-16-32/h10-12,15-16,19-24,27-30H,13-14,17-18,25-26H2,1-9H3/i10D,11D,12D,15D,16D.
What are the key properties of 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline?
1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline has a molecular weight of 668.00 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-7-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 168844808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).