N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide

C20H26N6O4 — CID 3430224

IUPACN'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide
SMILESCn1c(=O)c2c(ncn2CC(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIInChI=1S/C20H26N6O4/c1-24-16-15(17(28)25(2)19(24)30)26(10-21-16)9-14(27)22-23-18(29)20-6-11-3-12(7-20)5-13(4-11)8-20/h10-13H,3-9H2,1-2H3,(H,22,27)(H,23,29)
InChIKeyTYKHURRTEJRYHO-UHFFFAOYSA-N
MW414.47 g/mol
LogP-0.20
Rot. Bonds3

About N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide

N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide (PubChem CID 3430224) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide
PubChem CID3430224
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC NameN'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide
SMILESCn1c(=O)c2c(ncn2CC(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O
InChIInChI=1S/C20H26N6O4/c1-24-16-15(17(28)25(2)19(24)30)26(10-21-16)9-14(27)22-23-18(29)20-6-11-3-12(7-20)5-13(4-11)8-20/h10-13H,3-9H2,1-2H3,(H,22,27)(H,23,29)
InChIKeyTYKHURRTEJRYHO-UHFFFAOYSA-N
XLogP-0.20
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide?
The IUPAC name of N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide (CID 3430224) is N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide.
What is the SMILES notation for N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide?
The canonical SMILES for N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide is Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O.
What is the InChIKey of N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide?
The InChIKey is TYKHURRTEJRYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-24-16-15(17(28)25(2)19(24)30)26(10-21-16)9-14(27)22-23-18(29)20-6-11-3-12(7-20)5-13(4-11)8-20/h10-13H,3-9H2,1-2H3,(H,22,27)(H,23,29).
What are the key properties of N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide?
N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide has a molecular weight of 414.47 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]adamantane-1-carbohydrazide is sourced from PubChem (CID 3430224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).