3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C16H18IN9O3 — CID 88895354

IUPAC3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cnco4)CC3)N2)nc1I
InChIInChI=1S/C16H18IN9O3/c17-10-12(19)23-11(18)9(22-10)13(27)24-15-21-6-16(25-15)1-3-26(4-2-16)14(28)8-5-20-7-29-8/h5,7H,1-4,6H2,(H4,18,19,23)(H2,21,24,25,27)
InChIKeyVUCDDIVXAWSYNV-UHFFFAOYSA-N
MW511.28 g/mol
LogP-0.40
Rot. Bonds2

About 3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 88895354) has the molecular formula C16H18IN9O3 and a molecular weight of 511.28 g/mol. Its IUPAC name is 3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID88895354
Molecular FormulaC16H18IN9O3
Molecular Weight511.28 g/mol
Exact Mass511.06
IUPAC Name3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cnco4)CC3)N2)nc1I
InChIInChI=1S/C16H18IN9O3/c17-10-12(19)23-11(18)9(22-10)13(27)24-15-21-6-16(25-15)1-3-26(4-2-16)14(28)8-5-20-7-29-8/h5,7H,1-4,6H2,(H4,18,19,23)(H2,21,24,25,27)
InChIKeyVUCDDIVXAWSYNV-UHFFFAOYSA-N
XLogP-0.40
TPSA177.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 88895354) is 3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cnco4)CC3)N2)nc1I.
What is the InChIKey of 3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is VUCDDIVXAWSYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN9O3/c17-10-12(19)23-11(18)9(22-10)13(27)24-15-21-6-16(25-15)1-3-26(4-2-16)14(28)8-5-20-7-29-8/h5,7H,1-4,6H2,(H4,18,19,23)(H2,21,24,25,27).
What are the key properties of 3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 511.28 g/mol, XLogP of -0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-iodo-N-[8-(1,3-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 88895354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).