ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate

C22H29N3O4 — CID 118719594

IUPACethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21
InChIInChI=1S/C22H29N3O4/c1-3-29-19(26)7-5-13-25-20-16(6-4-12-23-20)14-18(22(25)28)21(27)24-17-10-8-15(2)9-11-17/h4,6,12,14-15,17H,3,5,7-11,13H2,1-2H3,(H,24,27)
InChIKeyQQLHCVLMFUXEJC-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.05
Rot. Bonds7

About ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate

ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate (PubChem CID 118719594) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate
PubChem CID118719594
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21
InChIInChI=1S/C22H29N3O4/c1-3-29-19(26)7-5-13-25-20-16(6-4-12-23-20)14-18(22(25)28)21(27)24-17-10-8-15(2)9-11-17/h4,6,12,14-15,17H,3,5,7-11,13H2,1-2H3,(H,24,27)
InChIKeyQQLHCVLMFUXEJC-UHFFFAOYSA-N
XLogP3.05
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate (CID 118719594) is ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate is CCOC(=O)CCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21.
What is the InChIKey of ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate?
The InChIKey is QQLHCVLMFUXEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-29-19(26)7-5-13-25-20-16(6-4-12-23-20)14-18(22(25)28)21(27)24-17-10-8-15(2)9-11-17/h4,6,12,14-15,17H,3,5,7-11,13H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate?
ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate has a molecular weight of 399.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]butanoate is sourced from PubChem (CID 118719594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).