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

C24H27ClN6O4 — CID 155531330

IUPACmethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(Cl)cccc1C(=O)OC)c(=O)n2C
InChIInChI=1S/C24H27ClN6O4/c1-4-5-12-30-19-20(27-23(30)29-11-7-8-15(26)13-29)28(2)24(34)31(21(19)32)14-17-16(22(33)35-3)9-6-10-18(17)25/h6,9-10,15H,7-8,11-14,26H2,1-3H3/t15-/m1/s1
InChIKeyBCHODXCHGNYVND-OAHLLOKOSA-N
MW498.97 g/mol
LogP1.34
Rot. Bonds5

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

methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate (PubChem CID 155531330) has the molecular formula C24H27ClN6O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate
PubChem CID155531330
Molecular FormulaC24H27ClN6O4
Molecular Weight498.97 g/mol
Exact Mass498.18
IUPAC Namemethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(Cl)cccc1C(=O)OC)c(=O)n2C
InChIInChI=1S/C24H27ClN6O4/c1-4-5-12-30-19-20(27-23(30)29-11-7-8-15(26)13-29)28(2)24(34)31(21(19)32)14-17-16(22(33)35-3)9-6-10-18(17)25/h6,9-10,15H,7-8,11-14,26H2,1-3H3/t15-/m1/s1
InChIKeyBCHODXCHGNYVND-OAHLLOKOSA-N
XLogP1.34
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 51.34
H-Bond Donors ≤ 51
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 methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate?
The IUPAC name of methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate (CID 155531330) is methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate.
What is the SMILES notation for methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate?
The canonical SMILES for methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(Cl)cccc1C(=O)OC)c(=O)n2C.
What is the InChIKey of methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate?
The InChIKey is BCHODXCHGNYVND-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27ClN6O4/c1-4-5-12-30-19-20(27-23(30)29-11-7-8-15(26)13-29)28(2)24(34)31(21(19)32)14-17-16(22(33)35-3)9-6-10-18(17)25/h6,9-10,15H,7-8,11-14,26H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate?
methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate has a molecular weight of 498.97 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzoate is sourced from PubChem (CID 155531330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).