ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate

C32H26N4O3 — CID 53492819

IUPACethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(-c3cc(Nc4cccc5ncccc45)c4c(n3)CCNC4=O)c2)cc1
InChIInChI=1S/C32H26N4O3/c1-2-39-32(38)21-13-11-20(12-14-21)22-6-3-7-23(18-22)28-19-29(30-27(36-28)15-17-34-31(30)37)35-26-10-4-9-25-24(26)8-5-16-33-25/h3-14,16,18-19H,2,15,17H2,1H3,(H,34,37)(H,35,36)
InChIKeyRPBWQGWUJPZURH-UHFFFAOYSA-N
MW514.59 g/mol
LogP6.17
Rot. Bonds6

About ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate

ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate (PubChem CID 53492819) has the molecular formula C32H26N4O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
PubChem CID53492819
Molecular FormulaC32H26N4O3
Molecular Weight514.59 g/mol
Exact Mass514.20
IUPAC Nameethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(-c3cc(Nc4cccc5ncccc45)c4c(n3)CCNC4=O)c2)cc1
InChIInChI=1S/C32H26N4O3/c1-2-39-32(38)21-13-11-20(12-14-21)22-6-3-7-23(18-22)28-19-29(30-27(36-28)15-17-34-31(30)37)35-26-10-4-9-25-24(26)8-5-16-33-25/h3-14,16,18-19H,2,15,17H2,1H3,(H,34,37)(H,35,36)
InChIKeyRPBWQGWUJPZURH-UHFFFAOYSA-N
XLogP6.17
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate?
The IUPAC name of ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate (CID 53492819) is ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate is CCOC(=O)c1ccc(-c2cccc(-c3cc(Nc4cccc5ncccc45)c4c(n3)CCNC4=O)c2)cc1.
What is the InChIKey of ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate?
The InChIKey is RPBWQGWUJPZURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O3/c1-2-39-32(38)21-13-11-20(12-14-21)22-6-3-7-23(18-22)28-19-29(30-27(36-28)15-17-34-31(30)37)35-26-10-4-9-25-24(26)8-5-16-33-25/h3-14,16,18-19H,2,15,17H2,1H3,(H,34,37)(H,35,36).
What are the key properties of ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate?
ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate has a molecular weight of 514.59 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate is sourced from PubChem (CID 53492819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).