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

C32H30N6O4 — CID 57387541

IUPAC3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
SMILESCC1=C(N=CC=C1)CN2CCC3(CC2)C(=O)N(C(=O)N3C4=NC=CC=N4)C5=CC=C(C=C5)C6=C(C=C(C=C6)C(=O)O)C
InChIInChI=1S/C32H30N6O4/c1-21-5-3-14-33-27(21)20-36-17-12-32(13-18-36)29(41)37(31(42)38(32)30-34-15-4-16-35-30)25-9-6-23(7-10-25)26-11-8-24(28(39)40)19-22(26)2/h3-11,14-16,19H,12-13,17-18,20H2,1-2H3,(H,39,40)
InChIKeyMTFKYKNIAONGHD-UHFFFAOYSA-N
MW562.60 g/mol
LogP1.50
Rot. Bonds6

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

3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid (PubChem CID 57387541) has the molecular formula C32H30N6O4 and a molecular weight of 562.60 g/mol. Its IUPAC name is 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
PubChem CID57387541
Molecular FormulaC32H30N6O4
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
SMILESCC1=C(N=CC=C1)CN2CCC3(CC2)C(=O)N(C(=O)N3C4=NC=CC=N4)C5=CC=C(C=C5)C6=C(C=C(C=C6)C(=O)O)C
InChIInChI=1S/C32H30N6O4/c1-21-5-3-14-33-27(21)20-36-17-12-32(13-18-36)29(41)37(31(42)38(32)30-34-15-4-16-35-30)25-9-6-23(7-10-25)26-11-8-24(28(39)40)19-22(26)2/h3-11,14-16,19H,12-13,17-18,20H2,1-2H3,(H,39,40)
InChIKeyMTFKYKNIAONGHD-UHFFFAOYSA-N
XLogP1.50
TPSA120.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity987

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
The IUPAC name of 3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid (CID 57387541) is 3-methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
The canonical SMILES for 3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid is CC1=C(N=CC=C1)CN2CCC3(CC2)C(=O)N(C(=O)N3C4=NC=CC=N4)C5=CC=C(C=C5)C6=C(C=C(C=C6)C(=O)O)C.
What is the InChIKey of 3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
The InChIKey is MTFKYKNIAONGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O4/c1-21-5-3-14-33-27(21)20-36-17-12-32(13-18-36)29(41)37(31(42)38(32)30-34-15-4-16-35-30)25-9-6-23(7-10-25)26-11-8-24(28(39)40)19-22(26)2/h3-11,14-16,19H,12-13,17-18,20H2,1-2H3,(H,39,40).
What are the key properties of 3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid has a molecular weight of 562.60 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 57387541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).