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

C33H32N6O4 — CID 57387540

IUPAC3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3nccnc3C)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIInChI=1S/C33H32N6O4/c1-21-5-4-14-35-28(21)20-37-17-12-33(13-18-37)31(42)38(32(43)39(33)29-23(3)34-15-16-36-29)26-9-6-24(7-10-26)27-11-8-25(30(40)41)19-22(27)2/h4-11,14-16,19H,12-13,17-18,20H2,1-3H3,(H,40,41)
InChIKeyNYAAHHZTIZKYSF-UHFFFAOYSA-N
MW576.66 g/mol
LogP5.17
Rot. Bonds6

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

3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid (PubChem CID 57387540) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
PubChem CID57387540
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Name3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3nccnc3C)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIInChI=1S/C33H32N6O4/c1-21-5-4-14-35-28(21)20-37-17-12-33(13-18-37)31(42)38(32(43)39(33)29-23(3)34-15-16-36-29)26-9-6-24(7-10-26)27-11-8-25(30(40)41)19-22(27)2/h4-11,14-16,19H,12-13,17-18,20H2,1-3H3,(H,40,41)
InChIKeyNYAAHHZTIZKYSF-UHFFFAOYSA-N
XLogP5.17
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 55.17
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 3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
The IUPAC name of 3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid (CID 57387540) is 3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3nccnc3C)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1.
What is the InChIKey of 3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
The InChIKey is NYAAHHZTIZKYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-21-5-4-14-35-28(21)20-37-17-12-33(13-18-37)31(42)38(32(43)39(33)29-23(3)34-15-16-36-29)26-9-6-24(7-10-26)27-11-8-25(30(40)41)19-22(27)2/h4-11,14-16,19H,12-13,17-18,20H2,1-3H3,(H,40,41).
What are the key properties of 3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid has a molecular weight of 576.66 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 57387540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).