N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline

C36H38Cl2N6O3 — CID 163286619

IUPACN-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline
SMILESC/C=C/CNc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c2nccn23)c(OC)cc1N1CCN(C2CC2)CC1
InChIInChI=1S/C36H38Cl2N6O3/c1-5-6-9-39-27-17-24(30(45-2)19-29(27)43-14-12-42(13-15-43)23-7-8-23)26-18-28-22(21-41-26)16-25(36-40-10-11-44(28)36)33-34(37)31(46-3)20-32(47-4)35(33)38/h5-6,10-11,16-21,23,39H,7-9,12-15H2,1-4H3/b6-5+
InChIKeyWSLLJZNNOLCFAI-AATRIKPKSA-N
MW673.65 g/mol
LogP7.82
Rot. Bonds10

About N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline

N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline (PubChem CID 163286619) has the molecular formula C36H38Cl2N6O3 and a molecular weight of 673.65 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline
PubChem CID163286619
Molecular FormulaC36H38Cl2N6O3
Molecular Weight673.65 g/mol
Exact Mass672.24
IUPAC NameN-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline
SMILESC/C=C/CNc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c2nccn23)c(OC)cc1N1CCN(C2CC2)CC1
InChIInChI=1S/C36H38Cl2N6O3/c1-5-6-9-39-27-17-24(30(45-2)19-29(27)43-14-12-42(13-15-43)23-7-8-23)26-18-28-22(21-41-26)16-25(36-40-10-11-44(28)36)33-34(37)31(46-3)20-32(47-4)35(33)38/h5-6,10-11,16-21,23,39H,7-9,12-15H2,1-4H3/b6-5+
InChIKeyWSLLJZNNOLCFAI-AATRIKPKSA-N
XLogP7.82
TPSA76.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.65
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide
CID 155108691
N-[2-(4-cyclopropyl-4,7-diazaspiro[2.5]octan-7-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]prop-2-enamide
CID 155121840
N-[2-(4-cyanopiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide
CID 164999266
N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide
CID 155121860
4-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-yl-2-nitrophenyl)imidazo[1,2-a][1,6]naphthyridin-8-amine
CID 138583780
7-[5-(but-2-ynylamino)-2-methoxy-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-1,6-naphthyridin-2-one
CID 151398825
N-[2-[[4-(2,6-dichloro-3-hydroxy-5-methoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 145430743
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-pyrrolidin-1-ylphenyl]prop-2-enamide
CID 138583726
1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one
CID 160832293
N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide
CID 138583728
N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide
CID 166931843
N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide
CID 167109548

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline?
The IUPAC name of N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline (CID 163286619) is N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline.
What is the SMILES notation for N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline?
The canonical SMILES for N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline is C/C=C/CNc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c2nccn23)c(OC)cc1N1CCN(C2CC2)CC1.
What is the InChIKey of N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline?
The InChIKey is WSLLJZNNOLCFAI-AATRIKPKSA-N. The full InChI is InChI=1S/C36H38Cl2N6O3/c1-5-6-9-39-27-17-24(30(45-2)19-29(27)43-14-12-42(13-15-43)23-7-8-23)26-18-28-22(21-41-26)16-25(36-40-10-11-44(28)36)33-34(37)31(46-3)20-32(47-4)35(33)38/h5-6,10-11,16-21,23,39H,7-9,12-15H2,1-4H3/b6-5+.
What are the key properties of N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline?
N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline has a molecular weight of 673.65 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline is sourced from PubChem (CID 163286619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).