3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C20H24ClN9O3 — CID 87343283

IUPAC3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCC(=O)c4cc[nH]c4)CC3)N2)nc1Cl
InChIInChI=1S/C20H24ClN9O3/c21-15-17(23)27-16(22)14(26-15)18(33)28-19-25-10-20(29-19)4-7-30(8-5-20)13(32)2-1-12(31)11-3-6-24-9-11/h3,6,9,24H,1-2,4-5,7-8,10H2,(H4,22,23,27)(H2,25,28,29,33)
InChIKeyKXKNLFGSQWSRBC-UHFFFAOYSA-N
MW473.93 g/mol
LogP0.34
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 87343283) has the molecular formula C20H24ClN9O3 and a molecular weight of 473.93 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID87343283
Molecular FormulaC20H24ClN9O3
Molecular Weight473.93 g/mol
Exact Mass473.17
IUPAC Name3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCC(=O)c4cc[nH]c4)CC3)N2)nc1Cl
InChIInChI=1S/C20H24ClN9O3/c21-15-17(23)27-16(22)14(26-15)18(33)28-19-25-10-20(29-19)4-7-30(8-5-20)13(32)2-1-12(31)11-3-6-24-9-11/h3,6,9,24H,1-2,4-5,7-8,10H2,(H4,22,23,27)(H2,25,28,29,33)
InChIKeyKXKNLFGSQWSRBC-UHFFFAOYSA-N
XLogP0.34
TPSA184.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 87343283) is 3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-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)CCC(=O)c4cc[nH]c4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is KXKNLFGSQWSRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN9O3/c21-15-17(23)27-16(22)14(26-15)18(33)28-19-25-10-20(29-19)4-7-30(8-5-20)13(32)2-1-12(31)11-3-6-24-9-11/h3,6,9,24H,1-2,4-5,7-8,10H2,(H4,22,23,27)(H2,25,28,29,33).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 473.93 g/mol, XLogP of 0.34, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[4-oxo-4-(1H-pyrrol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 87343283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).