tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate

C29H33FN6O3S — CID 146482655

IUPACtert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c(F)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C29H33FN6O3S/c1-18-14-29(17-38-18)9-12-35(16-23(29)34-27(37)39-28(2,3)4)26-33-15-22(25-32-11-13-36(25)26)40-21-8-10-31-24-19(21)6-5-7-20(24)30/h5-8,10-11,13,15,18,23H,9,12,14,16-17H2,1-4H3,(H,34,37)/t18-,23?,29?/m0/s1
InChIKeyXCJWXDOCHXMWEN-JJBQHOMISA-N
MW564.69 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate

tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (PubChem CID 146482655) has the molecular formula C29H33FN6O3S and a molecular weight of 564.69 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
PubChem CID146482655
Molecular FormulaC29H33FN6O3S
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Nametert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c(F)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C29H33FN6O3S/c1-18-14-29(17-38-18)9-12-35(16-23(29)34-27(37)39-28(2,3)4)26-33-15-22(25-32-11-13-36(25)26)40-21-8-10-31-24-19(21)6-5-7-20(24)30/h5-8,10-11,13,15,18,23H,9,12,14,16-17H2,1-4H3,(H,34,37)/t18-,23?,29?/m0/s1
InChIKeyXCJWXDOCHXMWEN-JJBQHOMISA-N
XLogP5.47
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (CID 146482655) is tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c(F)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1.
What is the InChIKey of tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?
The InChIKey is XCJWXDOCHXMWEN-JJBQHOMISA-N. The full InChI is InChI=1S/C29H33FN6O3S/c1-18-14-29(17-38-18)9-12-35(16-23(29)34-27(37)39-28(2,3)4)26-33-15-22(25-32-11-13-36(25)26)40-21-8-10-31-24-19(21)6-5-7-20(24)30/h5-8,10-11,13,15,18,23H,9,12,14,16-17H2,1-4H3,(H,34,37)/t18-,23?,29?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?
tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate has a molecular weight of 564.69 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-8-[8-(8-fluoroquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate is sourced from PubChem (CID 146482655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).