4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid

C31H28N6O4 — CID 57387542

IUPAC4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
SMILESCc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1
InChIInChI=1S/C31H28N6O4/c1-21-3-2-14-33-26(21)20-35-17-12-31(13-18-35)29(40)36(30(41)37(31)27-19-32-15-16-34-27)25-10-8-23(9-11-25)22-4-6-24(7-5-22)28(38)39/h2-11,14-16,19H,12-13,17-18,20H2,1H3,(H,38,39)
InChIKeyKWJTYPOQTXWLHU-UHFFFAOYSA-N
MW548.60 g/mol
LogP4.55
Rot. Bonds6

About 4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid

4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid (PubChem CID 57387542) has the molecular formula C31H28N6O4 and a molecular weight of 548.60 g/mol. Its IUPAC name is 4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
PubChem CID57387542
Molecular FormulaC31H28N6O4
Molecular Weight548.60 g/mol
Exact Mass548.22
IUPAC Name4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
SMILESCc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1
InChIInChI=1S/C31H28N6O4/c1-21-3-2-14-33-26(21)20-35-17-12-31(13-18-35)29(40)36(30(41)37(31)27-19-32-15-16-34-27)25-10-8-23(9-11-25)22-4-6-24(7-5-22)28(38)39/h2-11,14-16,19H,12-13,17-18,20H2,1H3,(H,38,39)
InChIKeyKWJTYPOQTXWLHU-UHFFFAOYSA-N
XLogP4.55
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid (CID 57387542) is 4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid is Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1.
What is the InChIKey of 4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
The InChIKey is KWJTYPOQTXWLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O4/c1-21-3-2-14-33-26(21)20-35-17-12-31(13-18-35)29(40)36(30(41)37(31)27-19-32-15-16-34-27)25-10-8-23(9-11-25)22-4-6-24(7-5-22)28(38)39/h2-11,14-16,19H,12-13,17-18,20H2,1H3,(H,38,39).
What are the key properties of 4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid has a molecular weight of 548.60 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 57387542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).