ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate

C27H23N3O4 — CID 69158388

IUPACethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1
InChIInChI=1S/C27H23N3O4/c1-2-34-27(33)18-10-8-17(9-11-18)19-5-3-6-21(15-19)30-16-23(26(32)29-20-12-13-20)24(31)22-7-4-14-28-25(22)30/h3-11,14-16,20H,2,12-13H2,1H3,(H,29,32)
InChIKeyRXBDOKYJTOYNME-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.12
Rot. Bonds6

About ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate

ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate (PubChem CID 69158388) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate
PubChem CID69158388
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Nameethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1
InChIInChI=1S/C27H23N3O4/c1-2-34-27(33)18-10-8-17(9-11-18)19-5-3-6-21(15-19)30-16-23(26(32)29-20-12-13-20)24(31)22-7-4-14-28-25(22)30/h3-11,14-16,20H,2,12-13H2,1H3,(H,29,32)
InChIKeyRXBDOKYJTOYNME-UHFFFAOYSA-N
XLogP4.12
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate?
The IUPAC name of ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate (CID 69158388) is ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate is CCOC(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1.
What is the InChIKey of ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate?
The InChIKey is RXBDOKYJTOYNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-2-34-27(33)18-10-8-17(9-11-18)19-5-3-6-21(15-19)30-16-23(26(32)29-20-12-13-20)24(31)22-7-4-14-28-25(22)30/h3-11,14-16,20H,2,12-13H2,1H3,(H,29,32).
What are the key properties of ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate?
ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate has a molecular weight of 453.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate is sourced from PubChem (CID 69158388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).