1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea

C21H30N4O2 — CID 122277592

IUPAC1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea
SMILESO=C(NCCn1nc2c(cc1=O)CCCC2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N4O2/c26-19-10-17-3-1-2-4-18(17)24-25(19)6-5-22-20(27)23-21-11-14-7-15(12-21)9-16(8-14)13-21/h10,14-16H,1-9,11-13H2,(H2,22,23,27)
InChIKeyCKFMYIUSKHMNBZ-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.39
Rot. Bonds4

About 1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea

1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea (PubChem CID 122277592) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea
PubChem CID122277592
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea
SMILESO=C(NCCn1nc2c(cc1=O)CCCC2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N4O2/c26-19-10-17-3-1-2-4-18(17)24-25(19)6-5-22-20(27)23-21-11-14-7-15(12-21)9-16(8-14)13-21/h10,14-16H,1-9,11-13H2,(H2,22,23,27)
InChIKeyCKFMYIUSKHMNBZ-UHFFFAOYSA-N
XLogP2.39
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea (CID 122277592) is 1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea is O=C(NCCn1nc2c(cc1=O)CCCC2)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea?
The InChIKey is CKFMYIUSKHMNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c26-19-10-17-3-1-2-4-18(17)24-25(19)6-5-22-20(27)23-21-11-14-7-15(12-21)9-16(8-14)13-21/h10,14-16H,1-9,11-13H2,(H2,22,23,27).
What are the key properties of 1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea?
1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea has a molecular weight of 370.50 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea is sourced from PubChem (CID 122277592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).