tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate

C29H38FN3O5 — CID 58593050

IUPACtert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c(F)cn2c1=O
InChIInChI=1S/C29H38FN3O5/c1-6-37-26(35)21-15-20(19-7-8-19)23-18(2)24(22(30)16-33(23)25(21)34)32-14-11-29(17-32)9-12-31(13-10-29)27(36)38-28(3,4)5/h15-16,19H,6-14,17H2,1-5H3
InChIKeyXQTIYPLMNCMEAQ-UHFFFAOYSA-N
MW527.64 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 58593050) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID58593050
Molecular FormulaC29H38FN3O5
Molecular Weight527.64 g/mol
Exact Mass527.28
IUPAC Nametert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c(F)cn2c1=O
InChIInChI=1S/C29H38FN3O5/c1-6-37-26(35)21-15-20(19-7-8-19)23-18(2)24(22(30)16-33(23)25(21)34)32-14-11-29(17-32)9-12-31(13-10-29)27(36)38-28(3,4)5/h15-16,19H,6-14,17H2,1-5H3
InChIKeyXQTIYPLMNCMEAQ-UHFFFAOYSA-N
XLogP5.03
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 58593050) is tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c(F)cn2c1=O.
What is the InChIKey of tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is XQTIYPLMNCMEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-6-37-26(35)21-15-20(19-7-8-19)23-18(2)24(22(30)16-33(23)25(21)34)32-14-11-29(17-32)9-12-31(13-10-29)27(36)38-28(3,4)5/h15-16,19H,6-14,17H2,1-5H3.
What are the key properties of tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 527.64 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9-cyclopropyl-7-ethoxycarbonyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58593050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).