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

C32H43ClN8O4S — CID 171782740

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

tert-butyl N-[3-(2-acetylmorpholin-4-yl)-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate (PubChem CID 171782740) has the molecular formula C32H43ClN8O4S and a molecular weight of 671.27 g/mol. Its IUPAC name is tert-butyl N-[3-(2-acetylmorpholin-4-yl)-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(2-acetylmorpholin-4-yl)-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
• PubChem CID: 171782740
• Molecular Formula: C32H43ClN8O4S
• Molecular Weight: 671.27 g/mol
• Exact Mass: 670.28
• IUPAC Name: tert-butyl N-[3-(2-acetylmorpholin-4-yl)-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
• SMILES: CC(=O)C1CN(N2CCC3(CCN(c4cnc(Sc5ccc6nn(C)cc6c5Cl)cn4)CC3)C(NC(=O)OC(C)(C)C)C2)CCO1
• InChI: InChI=1S/C32H43ClN8O4S/c1-21(42)24-19-41(14-15-44-24)40-13-10-32(26(20-40)36-30(43)45-31(2,3)4)8-11-39(12-9-32)27-16-35-28(17-34-27)46-25-7-6-23-22(29(25)33)18-38(5)37-23/h6-7,16-18,24,26H,8-15,19-20H2,1-5H3,(H,36,43)
• InChIKey: NQAYZDRYNVZRMC-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 117.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.27
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-acetylmorpholin-4-yl)-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-(2-acetylmorpholin-4-yl)-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate (CID 171782740) is tert-butyl N-[3-(2-acetylmorpholin-4-yl)-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-(2-acetylmorpholin-4-yl)-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-(2-acetylmorpholin-4-yl)-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate is CC(=O)C1CN(N2CCC3(CCN(c4cnc(Sc5ccc6nn(C)cc6c5Cl)cn4)CC3)C(NC(=O)OC(C)(C)C)C2)CCO1.

What is the InChIKey of tert-butyl N-[3-(2-acetylmorpholin-4-yl)-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?

The InChIKey is NQAYZDRYNVZRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN8O4S/c1-21(42)24-19-41(14-15-44-24)40-13-10-32(26(20-40)36-30(43)45-31(2,3)4)8-11-39(12-9-32)27-16-35-28(17-34-27)46-25-7-6-23-22(29(25)33)18-38(5)37-23/h6-7,16-18,24,26H,8-15,19-20H2,1-5H3,(H,36,43).

What are the key properties of tert-butyl N-[3-(2-acetylmorpholin-4-yl)-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?

tert-butyl N-[3-(2-acetylmorpholin-4-yl)-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 671.27 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(2-acetylmorpholin-4-yl)-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 171782740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).