N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide

C21H24ClN9O3 — CID 59334247

IUPACN-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1
InChIInChI=1S/C21H24ClN9O3/c1-11(32)26-13-4-2-12(3-5-13)19(34)31-8-6-21(7-9-31)10-25-20(30-21)29-18(33)14-16(23)28-17(24)15(22)27-14/h2-5H,6-10H2,1H3,(H,26,32)(H4,23,24,28)(H2,25,29,30,33)
InChIKeyCJHGDTKPTWSORV-UHFFFAOYSA-N
MW485.94 g/mol
LogP0.62
Rot. Bonds3

About N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide

N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide (PubChem CID 59334247) has the molecular formula C21H24ClN9O3 and a molecular weight of 485.94 g/mol. Its IUPAC name is N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide
PubChem CID59334247
Molecular FormulaC21H24ClN9O3
Molecular Weight485.94 g/mol
Exact Mass485.17
IUPAC NameN-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1
InChIInChI=1S/C21H24ClN9O3/c1-11(32)26-13-4-2-12(3-5-13)19(34)31-8-6-21(7-9-31)10-25-20(30-21)29-18(33)14-16(23)28-17(24)15(22)27-14/h2-5H,6-10H2,1H3,(H,26,32)(H4,23,24,28)(H2,25,29,30,33)
InChIKeyCJHGDTKPTWSORV-UHFFFAOYSA-N
XLogP0.62
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide?
The IUPAC name of N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide (CID 59334247) is N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide?
The canonical SMILES for N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide is CC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.
What is the InChIKey of N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide?
The InChIKey is CJHGDTKPTWSORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN9O3/c1-11(32)26-13-4-2-12(3-5-13)19(34)31-8-6-21(7-9-31)10-25-20(30-21)29-18(33)14-16(23)28-17(24)15(22)27-14/h2-5H,6-10H2,1H3,(H,26,32)(H4,23,24,28)(H2,25,29,30,33).
What are the key properties of N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide?
N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide has a molecular weight of 485.94 g/mol, XLogP of 0.62, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(4-acetamidobenzoyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59334247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).