6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide

C16H19ClN4O2 — CID 138494834

IUPAC6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide
SMILESCC1(C)COCCC1Nc1c(C(N)=O)nnc2ccc(Cl)cc12
InChIInChI=1S/C16H19ClN4O2/c1-16(2)8-23-6-5-12(16)19-13-10-7-9(17)3-4-11(10)20-21-14(13)15(18)22/h3-4,7,12H,5-6,8H2,1-2H3,(H2,18,22)(H,19,20)
InChIKeyAQBUOFNFWRQBIW-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.61
Rot. Bonds3

About 6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide

6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide (PubChem CID 138494834) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide
PubChem CID138494834
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide
SMILESCC1(C)COCCC1Nc1c(C(N)=O)nnc2ccc(Cl)cc12
InChIInChI=1S/C16H19ClN4O2/c1-16(2)8-23-6-5-12(16)19-13-10-7-9(17)3-4-11(10)20-21-14(13)15(18)22/h3-4,7,12H,5-6,8H2,1-2H3,(H2,18,22)(H,19,20)
InChIKeyAQBUOFNFWRQBIW-UHFFFAOYSA-N
XLogP2.61
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide?
The IUPAC name of 6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide (CID 138494834) is 6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide.
What is the SMILES notation for 6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide?
The canonical SMILES for 6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide is CC1(C)COCCC1Nc1c(C(N)=O)nnc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide?
The InChIKey is AQBUOFNFWRQBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-16(2)8-23-6-5-12(16)19-13-10-7-9(17)3-4-11(10)20-21-14(13)15(18)22/h3-4,7,12H,5-6,8H2,1-2H3,(H2,18,22)(H,19,20).
What are the key properties of 6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide?
6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide has a molecular weight of 334.81 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3,3-dimethyloxan-4-yl)amino]cinnoline-3-carboxamide is sourced from PubChem (CID 138494834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).