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

C43H48N4O — CID 168844783

IUPAC1-[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
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(N3CCCc4ccc(Oc5ccc6c(c5)N(c5cc(C)ccn5)CCC6)cc43)c(C(C)(C)C)c2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C43H48N4O/c1-29-21-22-44-38(25-29)46-23-11-15-31-17-19-33(26-36(31)46)48-34-20-18-32-16-12-24-47(37(32)27-34)41-40(43(5,6)7)39(42(2,3)4)35(28-45-41)30-13-9-8-10-14-30/h8-10,13-14,17-22,25-28H,11-12,15-16,23-24H2,1-7H3/i8D,9D,10D,13D,14D
InChIKeyRLLIYEGYIHRUTN-KKQRFCNESA-N
MW641.91 g/mol
LogP11.01
Rot. Bonds5

About 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

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 (PubChem CID 168844783) has the molecular formula C43H48N4O and a molecular weight of 641.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID168844783
Molecular FormulaC43H48N4O
Molecular Weight641.91 g/mol
Exact Mass641.41
IUPAC Name1-[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
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(N3CCCc4ccc(Oc5ccc6c(c5)N(c5cc(C)ccn5)CCC6)cc43)c(C(C)(C)C)c2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C43H48N4O/c1-29-21-22-44-38(25-29)46-23-11-15-31-17-19-33(26-36(31)46)48-34-20-18-32-16-12-24-47(37(32)27-34)41-40(43(5,6)7)39(42(2,3)4)35(28-45-41)30-13-9-8-10-14-30/h8-10,13-14,17-22,25-28H,11-12,15-16,23-24H2,1-7H3/i8D,9D,10D,13D,14D
InChIKeyRLLIYEGYIHRUTN-KKQRFCNESA-N
XLogP11.01
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.91
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-[2-[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]propan-2-yl]-3,4-dihydro-2H-quinoline
CID 168844808
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
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
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
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-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-[3-[[1-(4-tert-butyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]oxy]phenyl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum
CID 169066594
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
1-(4-tert-butyl-2-pyridinyl)-6-phenyl-3,4-dihydro-2H-quinolin-7-ol
CID 169066604
[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]methanamine
CID 24702103
7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
CID 170780447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2cnc(N3CCCc4ccc(Oc5ccc6c(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-[[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]oxy]-3,4-dihydro-2H-quinoline?
The InChIKey is RLLIYEGYIHRUTN-KKQRFCNESA-N. The full InChI is InChI=1S/C43H48N4O/c1-29-21-22-44-38(25-29)46-23-11-15-31-17-19-33(26-36(31)46)48-34-20-18-32-16-12-24-47(37(32)27-34)41-40(43(5,6)7)39(42(2,3)4)35(28-45-41)30-13-9-8-10-14-30/h8-10,13-14,17-22,25-28H,11-12,15-16,23-24H2,1-7H3/i8D,9D,10D,13D,14D.
What are the key properties of 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?
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 has a molecular weight of 641.91 g/mol, XLogP of 11.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-[[1-(4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinolin-7-yl]oxy]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 168844783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).