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

C29H33BrN6O3S — CID 149168843

IUPACtert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H33BrN6O3S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37)/t18-,24+/m0/s1
InChIKeyWYQQODQMRYFWBL-MHECFPHRSA-N
MW625.59 g/mol
LogP6.09
Rot. Bonds4

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

tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 149168843) has the molecular formula C29H33BrN6O3S and a molecular weight of 625.59 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID149168843
Molecular FormulaC29H33BrN6O3S
Molecular Weight625.59 g/mol
Exact Mass624.15
IUPAC Nametert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H33BrN6O3S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37)/t18-,24+/m0/s1
InChIKeyWYQQODQMRYFWBL-MHECFPHRSA-N
XLogP6.09
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 149168843) is tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(Br)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is WYQQODQMRYFWBL-MHECFPHRSA-N. The full InChI is InChI=1S/C29H33BrN6O3S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37)/t18-,24+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 625.59 g/mol, XLogP of 6.09, 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,4S)-8-[8-(8-bromoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 149168843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).