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

C27H33ClN6O5 — CID 171770067

IUPACtert-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
SMILESCOc1ccc(Cn2c(=O)nc(N3C[C@H]4CC[C@@](C)(C3)N4C(=O)OC(C)(C)C)c3nnc(Cl)cc32)c(OC)c1
InChIInChI=1S/C27H33ClN6O5/c1-26(2,3)39-25(36)34-17-9-10-27(34,4)15-32(14-17)23-22-19(12-21(28)30-31-22)33(24(35)29-23)13-16-7-8-18(37-5)11-20(16)38-6/h7-8,11-12,17H,9-10,13-15H2,1-6H3/t17-,27+/m1/s1
InChIKeyDQDSSXZNNXRGJG-CRYYWNKWSA-N
MW557.05 g/mol
LogP3.88
Rot. Bonds5

About 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

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 (PubChem CID 171770067) has the molecular formula C27H33ClN6O5 and a molecular weight of 557.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171770067
Molecular FormulaC27H33ClN6O5
Molecular Weight557.05 g/mol
Exact Mass556.22
IUPAC Nametert-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
SMILESCOc1ccc(Cn2c(=O)nc(N3C[C@H]4CC[C@@](C)(C3)N4C(=O)OC(C)(C)C)c3nnc(Cl)cc32)c(OC)c1
InChIInChI=1S/C27H33ClN6O5/c1-26(2,3)39-25(36)34-17-9-10-27(34,4)15-32(14-17)23-22-19(12-21(28)30-31-22)33(24(35)29-23)13-16-7-8-18(37-5)11-20(16)38-6/h7-8,11-12,17H,9-10,13-15H2,1-6H3/t17-,27+/m1/s1
InChIKeyDQDSSXZNNXRGJG-CRYYWNKWSA-N
XLogP3.88
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.05
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cn2c(=O)nc(N3C[C@H]4CC[C@@](C)(C3)N4C(=O)OC(C)(C)C)c3nnc(Cl)cc32)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is DQDSSXZNNXRGJG-CRYYWNKWSA-N. The full InChI is InChI=1S/C27H33ClN6O5/c1-26(2,3)39-25(36)34-17-9-10-27(34,4)15-32(14-17)23-22-19(12-21(28)30-31-22)33(24(35)29-23)13-16-7-8-18(37-5)11-20(16)38-6/h7-8,11-12,17H,9-10,13-15H2,1-6H3/t17-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 557.05 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171770067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).