2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid

C24H28N6O5 — CID 155568161

IUPAC2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(OC)ccc1C(=O)O)c(=O)n2C
InChIInChI=1S/C24H28N6O5/c1-4-5-11-29-19-20(26-23(29)28-10-6-7-16(25)14-28)27(2)24(34)30(21(19)31)13-15-12-17(35-3)8-9-18(15)22(32)33/h8-9,12,16H,6-7,10-11,13-14,25H2,1-3H3,(H,32,33)/t16-/m1/s1
InChIKeyTVQCBJBKIGWGEF-MRXNPFEDSA-N
MW480.53 g/mol
LogP0.60
Rot. Bonds6

About 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid

2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid (PubChem CID 155568161) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid
PubChem CID155568161
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(OC)ccc1C(=O)O)c(=O)n2C
InChIInChI=1S/C24H28N6O5/c1-4-5-11-29-19-20(26-23(29)28-10-6-7-16(25)14-28)27(2)24(34)30(21(19)31)13-15-12-17(35-3)8-9-18(15)22(32)33/h8-9,12,16H,6-7,10-11,13-14,25H2,1-3H3,(H,32,33)/t16-/m1/s1
InChIKeyTVQCBJBKIGWGEF-MRXNPFEDSA-N
XLogP0.60
TPSA137.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid?
The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid (CID 155568161) is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid?
The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(OC)ccc1C(=O)O)c(=O)n2C.
What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid?
The InChIKey is TVQCBJBKIGWGEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-4-5-11-29-19-20(26-23(29)28-10-6-7-16(25)14-28)27(2)24(34)30(21(19)31)13-15-12-17(35-3)8-9-18(15)22(32)33/h8-9,12,16H,6-7,10-11,13-14,25H2,1-3H3,(H,32,33)/t16-/m1/s1.
What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid?
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid has a molecular weight of 480.53 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid is sourced from PubChem (CID 155568161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).