tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H29ClFN5O4S — CID 167494845

IUPACtert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(O[C@@H](C3CC3)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C23H29ClFN5O4S/c1-23(2,3)34-22(32)30-11-7-8-12(30)15(26-9-11)17(10-5-6-10)33-20-13-16(14(25)18(24)28-20)27-21(35-4)29-19(13)31/h10-12,15,17,26H,5-9H2,1-4H3,(H,27,29,31)/t11-,12+,15+,17+/m1/s1
InChIKeyNAUOPFRCOIPELW-LMMLAZSQSA-N
MW526.03 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167494845) has the molecular formula C23H29ClFN5O4S and a molecular weight of 526.03 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167494845
Molecular FormulaC23H29ClFN5O4S
Molecular Weight526.03 g/mol
Exact Mass525.16
IUPAC Nametert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(O[C@@H](C3CC3)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C23H29ClFN5O4S/c1-23(2,3)34-22(32)30-11-7-8-12(30)15(26-9-11)17(10-5-6-10)33-20-13-16(14(25)18(24)28-20)27-21(35-4)29-19(13)31/h10-12,15,17,26H,5-9H2,1-4H3,(H,27,29,31)/t11-,12+,15+,17+/m1/s1
InChIKeyNAUOPFRCOIPELW-LMMLAZSQSA-N
XLogP3.73
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-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,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167494845) is tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CSc1nc2c(F)c(Cl)nc(O[C@@H](C3CC3)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1.
What is the InChIKey of tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NAUOPFRCOIPELW-LMMLAZSQSA-N. The full InChI is InChI=1S/C23H29ClFN5O4S/c1-23(2,3)34-22(32)30-11-7-8-12(30)15(26-9-11)17(10-5-6-10)33-20-13-16(14(25)18(24)28-20)27-21(35-4)29-19(13)31/h10-12,15,17,26H,5-9H2,1-4H3,(H,27,29,31)/t11-,12+,15+,17+/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 526.03 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167494845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).