tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C26H33ClN6O3S — CID 171722785

IUPACtert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33ClN6O3S/c1-16-23(30-24(34)36-25(2,3)4)26(15-35-16)8-10-33(11-9-26)20-12-29-21(13-28-20)37-19-7-6-18-17(22(19)27)14-32(5)31-18/h6-7,12-14,16,23H,8-11,15H2,1-5H3,(H,30,34)/t16-,23+/m0/s1
InChIKeyDUCLSDZOXNSESR-QMHKHESXSA-N
MW545.11 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 171722785) has the molecular formula C26H33ClN6O3S and a molecular weight of 545.11 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID171722785
Molecular FormulaC26H33ClN6O3S
Molecular Weight545.11 g/mol
Exact Mass544.20
IUPAC Nametert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33ClN6O3S/c1-16-23(30-24(34)36-25(2,3)4)26(15-35-16)8-10-33(11-9-26)20-12-29-21(13-28-20)37-19-7-6-18-17(22(19)27)14-32(5)31-18/h6-7,12-14,16,23H,8-11,15H2,1-5H3,(H,30,34)/t16-,23+/m0/s1
InChIKeyDUCLSDZOXNSESR-QMHKHESXSA-N
XLogP5.07
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-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-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 171722785) is tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-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-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is DUCLSDZOXNSESR-QMHKHESXSA-N. The full InChI is InChI=1S/C26H33ClN6O3S/c1-16-23(30-24(34)36-25(2,3)4)26(15-35-16)8-10-33(11-9-26)20-12-29-21(13-28-20)37-19-7-6-18-17(22(19)27)14-32(5)31-18/h6-7,12-14,16,23H,8-11,15H2,1-5H3,(H,30,34)/t16-,23+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 545.11 g/mol, XLogP of 5.07, 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-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 171722785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).