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

C30H33N7O3S — CID 146482541

IUPACtert-butyl N-[(3S)-8-[8-(8-cyanoquinolin-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(C#N)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C30H33N7O3S/c1-19-14-30(18-39-19)9-12-36(17-24(30)35-28(38)40-29(2,3)4)27-34-16-23(26-33-11-13-37(26)27)41-22-8-10-32-25-20(15-31)6-5-7-21(22)25/h5-8,10-11,13,16,19,24H,9,12,14,17-18H2,1-4H3,(H,35,38)/t19-,24?,30?/m0/s1
InChIKeyLOCUJSOJQLYROW-UBMVSIQKSA-N
MW571.71 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl N-[(3S)-8-[8-(8-cyanoquinolin-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-cyanoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (PubChem CID 146482541) has the molecular formula C30H33N7O3S and a molecular weight of 571.71 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8-[8-(8-cyanoquinolin-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-cyanoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate
PubChem CID146482541
Molecular FormulaC30H33N7O3S
Molecular Weight571.71 g/mol
Exact Mass571.24
IUPAC Nametert-butyl N-[(3S)-8-[8-(8-cyanoquinolin-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(C#N)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C30H33N7O3S/c1-19-14-30(18-39-19)9-12-36(17-24(30)35-28(38)40-29(2,3)4)27-34-16-23(26-33-11-13-37(26)27)41-22-8-10-32-25-20(15-31)6-5-7-21(22)25/h5-8,10-11,13,16,19,24H,9,12,14,17-18H2,1-4H3,(H,35,38)/t19-,24?,30?/m0/s1
InChIKeyLOCUJSOJQLYROW-UBMVSIQKSA-N
XLogP5.20
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3S)-8-[8-(8-cyanoquinolin-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-cyanoquinolin-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-cyanoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate (CID 146482541) is tert-butyl N-[(3S)-8-[8-(8-cyanoquinolin-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-cyanoquinolin-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-cyanoquinolin-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(C#N)cccc45)c4nccn34)CC2NC(=O)OC(C)(C)C)CO1.
What is the InChIKey of tert-butyl N-[(3S)-8-[8-(8-cyanoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-6-yl]carbamate?
The InChIKey is LOCUJSOJQLYROW-UBMVSIQKSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-19-14-30(18-39-19)9-12-36(17-24(30)35-28(38)40-29(2,3)4)27-34-16-23(26-33-11-13-37(26)27)41-22-8-10-32-25-20(15-31)6-5-7-21(22)25/h5-8,10-11,13,16,19,24H,9,12,14,17-18H2,1-4H3,(H,35,38)/t19-,24?,30?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-8-[8-(8-cyanoquinolin-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-cyanoquinolin-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 571.71 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-8-[8-(8-cyanoquinolin-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 146482541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).