3-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid

C32H30N6O5 — CID 57386783

IUPAC3-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
SMILESCOc1cc(N2C(=O)N(c3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIInChI=1S/C32H30N6O5/c1-21-5-4-14-33-26(21)19-36-15-12-32(13-16-36)30(41)37(31(42)38(32)27-18-28(43-2)35-20-34-27)25-10-8-22(9-11-25)23-6-3-7-24(17-23)29(39)40/h3-11,14,17-18,20H,12-13,15-16,19H2,1-2H3,(H,39,40)
InChIKeyARCCMXIHDKFBOJ-UHFFFAOYSA-N
MW578.63 g/mol
LogP4.56
Rot. Bonds7

About 3-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid

3-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid (PubChem CID 57386783) has the molecular formula C32H30N6O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is 3-[4-[1-(6-methoxypyrimidin-4-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-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
PubChem CID57386783
Molecular FormulaC32H30N6O5
Molecular Weight578.63 g/mol
Exact Mass578.23
IUPAC Name3-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
SMILESCOc1cc(N2C(=O)N(c3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIInChI=1S/C32H30N6O5/c1-21-5-4-14-33-26(21)19-36-15-12-32(13-16-36)30(41)37(31(42)38(32)27-18-28(43-2)35-20-34-27)25-10-8-22(9-11-25)23-6-3-7-24(17-23)29(39)40/h3-11,14,17-18,20H,12-13,15-16,19H2,1-2H3,(H,39,40)
InChIKeyARCCMXIHDKFBOJ-UHFFFAOYSA-N
XLogP4.56
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 54.56
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-[4-[1-(6-methoxypyrimidin-4-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-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid (CID 57386783) is 3-[4-[1-(6-methoxypyrimidin-4-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-[4-[1-(6-methoxypyrimidin-4-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-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid is COc1cc(N2C(=O)N(c3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1.
What is the InChIKey of 3-[4-[1-(6-methoxypyrimidin-4-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 ARCCMXIHDKFBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O5/c1-21-5-4-14-33-26(21)19-36-15-12-32(13-16-36)30(41)37(31(42)38(32)27-18-28(43-2)35-20-34-27)25-10-8-22(9-11-25)23-6-3-7-24(17-23)29(39)40/h3-11,14,17-18,20H,12-13,15-16,19H2,1-2H3,(H,39,40).
What are the key properties of 3-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid?
3-[4-[1-(6-methoxypyrimidin-4-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 578.63 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(6-methoxypyrimidin-4-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 57386783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).