N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide

C26H22Cl2N4O3 — CID 135179948

IUPACN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C26H22Cl2N4O3/c1-5-22(33)31-17-8-6-7-14(2)26(17)32-21-10-16-12-29-18(9-15(16)13-30-21)23-24(27)19(34-3)11-20(35-4)25(23)28/h5-13H,1H2,2-4H3,(H,30,32)(H,31,33)
InChIKeyNBOUJQCVYIUPIJ-UHFFFAOYSA-N
MW509.39 g/mol
LogP6.80
Rot. Bonds7

About N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 135179948) has the molecular formula C26H22Cl2N4O3 and a molecular weight of 509.39 g/mol. Its IUPAC name is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide
PubChem CID135179948
Molecular FormulaC26H22Cl2N4O3
Molecular Weight509.39 g/mol
Exact Mass508.11
IUPAC NameN-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C26H22Cl2N4O3/c1-5-22(33)31-17-8-6-7-14(2)26(17)32-21-10-16-12-29-18(9-15(16)13-30-21)23-24(27)19(34-3)11-20(35-4)25(23)28/h5-13H,1H2,2-4H3,(H,30,32)(H,31,33)
InChIKeyNBOUJQCVYIUPIJ-UHFFFAOYSA-N
XLogP6.80
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide (CID 135179948) is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide?
The InChIKey is NBOUJQCVYIUPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O3/c1-5-22(33)31-17-8-6-7-14(2)26(17)32-21-10-16-12-29-18(9-15(16)13-30-21)23-24(27)19(34-3)11-20(35-4)25(23)28/h5-13H,1H2,2-4H3,(H,30,32)(H,31,33).
What are the key properties of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide?
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 509.39 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 135179948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).