tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate

C28H36ClN7O3S — CID 171782755

IUPACtert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
SMILESCC(=O)N1CCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H36ClN7O3S/c1-18(37)36-13-10-28(22(17-36)32-26(38)39-27(2,3)4)8-11-35(12-9-28)23-14-31-24(15-30-23)40-21-7-6-20-19(25(21)29)16-34(5)33-20/h6-7,14-16,22H,8-13,17H2,1-5H3,(H,32,38)
InChIKeyOSHYHWMWYGGBGZ-UHFFFAOYSA-N
MW586.16 g/mol
LogP4.90
Rot. Bonds4

About tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate

tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate (PubChem CID 171782755) has the molecular formula C28H36ClN7O3S and a molecular weight of 586.16 g/mol. Its IUPAC name is tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
PubChem CID171782755
Molecular FormulaC28H36ClN7O3S
Molecular Weight586.16 g/mol
Exact Mass585.23
IUPAC Nametert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
SMILESCC(=O)N1CCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H36ClN7O3S/c1-18(37)36-13-10-28(22(17-36)32-26(38)39-27(2,3)4)8-11-35(12-9-28)23-14-31-24(15-30-23)40-21-7-6-20-19(25(21)29)16-34(5)33-20/h6-7,14-16,22H,8-13,17H2,1-5H3,(H,32,38)
InChIKeyOSHYHWMWYGGBGZ-UHFFFAOYSA-N
XLogP4.90
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.16
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate (CID 171782755) is tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate is CC(=O)N1CCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?
The InChIKey is OSHYHWMWYGGBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3S/c1-18(37)36-13-10-28(22(17-36)32-26(38)39-27(2,3)4)8-11-35(12-9-28)23-14-31-24(15-30-23)40-21-7-6-20-19(25(21)29)16-34(5)33-20/h6-7,14-16,22H,8-13,17H2,1-5H3,(H,32,38).
What are the key properties of tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?
tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate has a molecular weight of 586.16 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-acetyl-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate is sourced from PubChem (CID 171782755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).