benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate

C24H23N7O4 — CID 24937859

IUPACbenzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate
SMILESNC(=O)c1nc(-c2cccnc2)nc2c1[nH]c(=O)n2C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H23N7O4/c25-20(32)18-19-22(29-21(27-18)16-7-4-10-26-13-16)31(23(33)28-19)17-8-11-30(12-9-17)24(34)35-14-15-5-2-1-3-6-15/h1-7,10,13,17H,8-9,11-12,14H2,(H2,25,32)(H,28,33)
InChIKeyGIJDWRLMGLMKPQ-UHFFFAOYSA-N
MW473.49 g/mol
LogP2.25
Rot. Bonds5

About benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate

benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate (PubChem CID 24937859) has the molecular formula C24H23N7O4 and a molecular weight of 473.49 g/mol. Its IUPAC name is benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate
PubChem CID24937859
Molecular FormulaC24H23N7O4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Namebenzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate
SMILESNC(=O)c1nc(-c2cccnc2)nc2c1[nH]c(=O)n2C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H23N7O4/c25-20(32)18-19-22(29-21(27-18)16-7-4-10-26-13-16)31(23(33)28-19)17-8-11-30(12-9-17)24(34)35-14-15-5-2-1-3-6-15/h1-7,10,13,17H,8-9,11-12,14H2,(H2,25,32)(H,28,33)
InChIKeyGIJDWRLMGLMKPQ-UHFFFAOYSA-N
XLogP2.25
TPSA149.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate (CID 24937859) is benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate is NC(=O)c1nc(-c2cccnc2)nc2c1[nH]c(=O)n2C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate?
The InChIKey is GIJDWRLMGLMKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O4/c25-20(32)18-19-22(29-21(27-18)16-7-4-10-26-13-16)31(23(33)28-19)17-8-11-30(12-9-17)24(34)35-14-15-5-2-1-3-6-15/h1-7,10,13,17H,8-9,11-12,14H2,(H2,25,32)(H,28,33).
What are the key properties of benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate?
benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate has a molecular weight of 473.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(6-carbamoyl-8-oxo-2-pyridin-3-yl-7H-purin-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 24937859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).