methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

C28H30N4O3S — CID 53244826

IUPACmethyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc5sccc5c4)CC2)C3)nc1
InChIInChI=1S/C28H30N4O3S/c1-35-28(34)22-3-7-26(29-15-22)32-23-4-5-24(32)17-30(16-23)18-27(33)31-11-8-19(9-12-31)20-2-6-25-21(14-20)10-13-36-25/h2-3,6-8,10,13-15,23-24H,4-5,9,11-12,16-18H2,1H3
InChIKeyJUWAEVMMYBCNSN-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.05
Rot. Bonds5

About methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (PubChem CID 53244826) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
PubChem CID53244826
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Namemethyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc5sccc5c4)CC2)C3)nc1
InChIInChI=1S/C28H30N4O3S/c1-35-28(34)22-3-7-26(29-15-22)32-23-4-5-24(32)17-30(16-23)18-27(33)31-11-8-19(9-12-31)20-2-6-25-21(14-20)10-13-36-25/h2-3,6-8,10,13-15,23-24H,4-5,9,11-12,16-18H2,1H3
InChIKeyJUWAEVMMYBCNSN-UHFFFAOYSA-N
XLogP4.05
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (CID 53244826) is methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc5sccc5c4)CC2)C3)nc1.
What is the InChIKey of methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
The InChIKey is JUWAEVMMYBCNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-35-28(34)22-3-7-26(29-15-22)32-23-4-5-24(32)17-30(16-23)18-27(33)31-11-8-19(9-12-31)20-2-6-25-21(14-20)10-13-36-25/h2-3,6-8,10,13-15,23-24H,4-5,9,11-12,16-18H2,1H3.
What are the key properties of methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?
methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is sourced from PubChem (CID 53244826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).