[(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate

C25H32N4O3S — CID 143893416

IUPAC[(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
SMILESO=C(CN1CC[C@H]2C(C[C@@H]2OC(=O)C2(c3cccs3)CCCCCC2)C1)Nc1cnccn1
InChIInChI=1S/C25H32N4O3S/c30-23(28-22-15-26-10-11-27-22)17-29-12-7-19-18(16-29)14-20(19)32-24(31)25(21-6-5-13-33-21)8-3-1-2-4-9-25/h5-6,10-11,13,15,18-20H,1-4,7-9,12,14,16-17H2,(H,27,28,30)/t18?,19-,20-/m0/s1
InChIKeyPVQVOKPCBAJLCI-YPJRHXLCSA-N
MW468.62 g/mol
LogP4.02
Rot. Bonds6

About [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate

[(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (PubChem CID 143893416) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
PubChem CID143893416
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name[(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
SMILESO=C(CN1CC[C@H]2C(C[C@@H]2OC(=O)C2(c3cccs3)CCCCCC2)C1)Nc1cnccn1
InChIInChI=1S/C25H32N4O3S/c30-23(28-22-15-26-10-11-27-22)17-29-12-7-19-18(16-29)14-20(19)32-24(31)25(21-6-5-13-33-21)8-3-1-2-4-9-25/h5-6,10-11,13,15,18-20H,1-4,7-9,12,14,16-17H2,(H,27,28,30)/t18?,19-,20-/m0/s1
InChIKeyPVQVOKPCBAJLCI-YPJRHXLCSA-N
XLogP4.02
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The IUPAC name of [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (CID 143893416) is [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.
What is the SMILES notation for [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The canonical SMILES for [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is O=C(CN1CC[C@H]2C(C[C@@H]2OC(=O)C2(c3cccs3)CCCCCC2)C1)Nc1cnccn1.
What is the InChIKey of [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The InChIKey is PVQVOKPCBAJLCI-YPJRHXLCSA-N. The full InChI is InChI=1S/C25H32N4O3S/c30-23(28-22-15-26-10-11-27-22)17-29-12-7-19-18(16-29)14-20(19)32-24(31)25(21-6-5-13-33-21)8-3-1-2-4-9-25/h5-6,10-11,13,15,18-20H,1-4,7-9,12,14,16-17H2,(H,27,28,30)/t18?,19-,20-/m0/s1.
What are the key properties of [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
[(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-3-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 143893416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).