4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide

C24H32N2O4 — CID 123976227

IUPAC4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide
SMILESCc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCCCC3)cccc2n1.O=C=O
InChIInChI=1S/C23H32N2O2.CO2/c1-16-13-18(24)22-19(25-16)11-8-12-20(22)27-15-23(2,3)21(26)14-17-9-6-4-5-7-10-17;2-1-3/h8,11-13,17H,4-7,9-10,14-15H2,1-3H3,(H2,24,25);
InChIKeyTYNMFZWTZIWDNW-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.88
Rot. Bonds6

About 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide

4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide (PubChem CID 123976227) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide.

Molecular Properties

Compound Name4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide
PubChem CID123976227
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide
SMILESCc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCCCC3)cccc2n1.O=C=O
InChIInChI=1S/C23H32N2O2.CO2/c1-16-13-18(24)22-19(25-16)11-8-12-20(22)27-15-23(2,3)21(26)14-17-9-6-4-5-7-10-17;2-1-3/h8,11-13,17H,4-7,9-10,14-15H2,1-3H3,(H2,24,25);
InChIKeyTYNMFZWTZIWDNW-UHFFFAOYSA-N
XLogP4.88
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide?
The IUPAC name of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide (CID 123976227) is 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide.
What is the SMILES notation for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide?
The canonical SMILES for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide is Cc1cc(N)c2c(OCC(C)(C)C(=O)CC3CCCCCC3)cccc2n1.O=C=O.
What is the InChIKey of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide?
The InChIKey is TYNMFZWTZIWDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.CO2/c1-16-13-18(24)22-19(25-16)11-8-12-20(22)27-15-23(2,3)21(26)14-17-9-6-4-5-7-10-17;2-1-3/h8,11-13,17H,4-7,9-10,14-15H2,1-3H3,(H2,24,25);.
What are the key properties of 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide?
4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide has a molecular weight of 412.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylquinolin-5-yl)oxy-1-cycloheptyl-3,3-dimethylbutan-2-one;carbon dioxide is sourced from PubChem (CID 123976227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).