tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C37H40N6O4 — CID 175794780

IUPACtert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(Cn2c(=O)nc(N3C[C@H]4CC[C@@](C)(C3)N4C(=O)OC(C)(C)C)c3nnc(-c4cc(O)cc5ccccc45)cc32)c(C)c1
InChIInChI=1S/C37H40N6O4/c1-22-11-12-25(23(2)15-22)19-42-31-18-30(29-17-27(44)16-24-9-7-8-10-28(24)29)39-40-32(31)33(38-34(42)45)41-20-26-13-14-37(6,21-41)43(26)35(46)47-36(3,4)5/h7-12,15-18,26,44H,13-14,19-21H2,1-6H3/t26-,37+/m1/s1
InChIKeyZZRAMNDPDGKRQW-JLKRBFOBSA-N
MW632.77 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175794780) has the molecular formula C37H40N6O4 and a molecular weight of 632.77 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175794780
Molecular FormulaC37H40N6O4
Molecular Weight632.77 g/mol
Exact Mass632.31
IUPAC Nametert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(Cn2c(=O)nc(N3C[C@H]4CC[C@@](C)(C3)N4C(=O)OC(C)(C)C)c3nnc(-c4cc(O)cc5ccccc45)cc32)c(C)c1
InChIInChI=1S/C37H40N6O4/c1-22-11-12-25(23(2)15-22)19-42-31-18-30(29-17-27(44)16-24-9-7-8-10-28(24)29)39-40-32(31)33(38-34(42)45)41-20-26-13-14-37(6,21-41)43(26)35(46)47-36(3,4)5/h7-12,15-18,26,44H,13-14,19-21H2,1-6H3/t26-,37+/m1/s1
InChIKeyZZRAMNDPDGKRQW-JLKRBFOBSA-N
XLogP6.36
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-[3-chloro-5-[(2,4-dimethoxyphenyl)methyl]-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171770067
tert-butyl 1-carbamoyl-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane;1-methylpyrrolidine
CID 156645540
tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769659
tert-butyl (1S,5R)-3-[6-chloro-1-[3-(dimethylamino)propyl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175744405
tert-butyl (5R)-3-[2-[[(1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769885
tert-butyl 1-chloro-3-[8-fluoro-7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170193452
tert-butyl 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169041398
tert-butyl (1R,5S)-3-[6-ethyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170945671
(2R,3R)-3-[2-(methoxymethyl)naphthalen-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129412044
tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate
CID 126482737
tert-butyl (5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170095664
tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630094

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175794780) is tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc(Cn2c(=O)nc(N3C[C@H]4CC[C@@](C)(C3)N4C(=O)OC(C)(C)C)c3nnc(-c4cc(O)cc5ccccc45)cc32)c(C)c1.
What is the InChIKey of tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZZRAMNDPDGKRQW-JLKRBFOBSA-N. The full InChI is InChI=1S/C37H40N6O4/c1-22-11-12-25(23(2)15-22)19-42-31-18-30(29-17-27(44)16-24-9-7-8-10-28(24)29)39-40-32(31)33(38-34(42)45)41-20-26-13-14-37(6,21-41)43(26)35(46)47-36(3,4)5/h7-12,15-18,26,44H,13-14,19-21H2,1-6H3/t26-,37+/m1/s1.
What are the key properties of tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 632.77 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[5-[(2,4-dimethylphenyl)methyl]-3-(3-hydroxynaphthalen-1-yl)-6-oxopyrimido[5,4-c]pyridazin-8-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175794780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).