4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide

C76H61F6N9O3 — CID 123643376

IUPAC4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide
SMILESC=Cc1ncc(-c2ccc3ncc4c(-c5cccc6c(-c7ccc8ncc9ccc(=O)n(-c%10ccc(N%11CCNCC%11)c(C(F)(F)F)c%10)c9c8c7)cccc56)cc(=O)n(-c5ccc(-c6ccc(C(=O)NC7CCCN(C)CC7)cc6)c(C(F)(F)F)c5)c4c3c2)cc1C=CC
InChIInChI=1S/C76H61F6N9O3/c1-4-9-49-36-51(43-84-66(49)5-2)47-19-25-68-62(37-47)73-63(44-86-68)60(41-71(93)91(73)53-22-24-56(64(39-53)75(77,78)79)45-15-17-46(18-16-45)74(94)87-52-10-8-32-88(3)33-29-52)59-14-7-12-57-55(11-6-13-58(57)59)48-20-26-67-61(38-48)72-50(42-85-67)21-28-70(92)90(72)54-23-27-69(65(40-54)76(80,81)82)89-34-30-83-31-35-89/h4-7,9,11-28,36-44,52,83H,2,8,10,29-35H2,1,3H3,(H,87,94)
InChIKeyAKMLFYWNPCZLDG-UHFFFAOYSA-N
MW1262.37 g/mol
LogP15.94
Rot. Bonds11

About 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide

4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide (PubChem CID 123643376) has the molecular formula C76H61F6N9O3 and a molecular weight of 1262.37 g/mol. Its IUPAC name is 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide.

Molecular Properties

Compound Name4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide
PubChem CID123643376
Molecular FormulaC76H61F6N9O3
Molecular Weight1262.37 g/mol
Exact Mass1261.48
IUPAC Name4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide
SMILESC=Cc1ncc(-c2ccc3ncc4c(-c5cccc6c(-c7ccc8ncc9ccc(=O)n(-c%10ccc(N%11CCNCC%11)c(C(F)(F)F)c%10)c9c8c7)cccc56)cc(=O)n(-c5ccc(-c6ccc(C(=O)NC7CCCN(C)CC7)cc6)c(C(F)(F)F)c5)c4c3c2)cc1C=CC
InChIInChI=1S/C76H61F6N9O3/c1-4-9-49-36-51(43-84-66(49)5-2)47-19-25-68-62(37-47)73-63(44-86-68)60(41-71(93)91(73)53-22-24-56(64(39-53)75(77,78)79)45-15-17-46(18-16-45)74(94)87-52-10-8-32-88(3)33-29-52)59-14-7-12-57-55(11-6-13-58(57)59)48-20-26-67-61(38-48)72-50(42-85-67)21-28-70(92)90(72)54-23-27-69(65(40-54)76(80,81)82)89-34-30-83-31-35-89/h4-7,9,11-28,36-44,52,83H,2,8,10,29-35H2,1,3H3,(H,87,94)
InChIKeyAKMLFYWNPCZLDG-UHFFFAOYSA-N
XLogP15.94
TPSA130.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.37
LogP ≤ 515.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide with MolForge

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Related Compounds

1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 49836027
1-(4-(4-(2-(4-methylpiperazin-1-yl)acetyl)piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780813
4-[2-methyl-4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53308042
N-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-naphthalen-2-ylacetamide
CID 9801682
N-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-(4-pyridin-4-ylnaphthalen-1-yl)acetamide
CID 9913344
2-[5-(4-acetylphenyl)naphthalen-1-yl]-N-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide
CID 44533393
1-(4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 45254032
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
CID 46191573
3-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)pyrimido[5,4-c]quinoline-2,4(1H,3H)-dione
CID 46191628
1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780179
9-(isoquinolin-4-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780383
1-(4-(4-(3-(dimethylamino)propanoyl)piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780812

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide?
The IUPAC name of 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide (CID 123643376) is 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide.
What is the SMILES notation for 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide?
The canonical SMILES for 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide is C=Cc1ncc(-c2ccc3ncc4c(-c5cccc6c(-c7ccc8ncc9ccc(=O)n(-c%10ccc(N%11CCNCC%11)c(C(F)(F)F)c%10)c9c8c7)cccc56)cc(=O)n(-c5ccc(-c6ccc(C(=O)NC7CCCN(C)CC7)cc6)c(C(F)(F)F)c5)c4c3c2)cc1C=CC.
What is the InChIKey of 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide?
The InChIKey is AKMLFYWNPCZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H61F6N9O3/c1-4-9-49-36-51(43-84-66(49)5-2)47-19-25-68-62(37-47)73-63(44-86-68)60(41-71(93)91(73)53-22-24-56(64(39-53)75(77,78)79)45-15-17-46(18-16-45)74(94)87-52-10-8-32-88(3)33-29-52)59-14-7-12-57-55(11-6-13-58(57)59)48-20-26-67-61(38-48)72-50(42-85-67)21-28-70(92)90(72)54-23-27-69(65(40-54)76(80,81)82)89-34-30-83-31-35-89/h4-7,9,11-28,36-44,52,83H,2,8,10,29-35H2,1,3H3,(H,87,94).
What are the key properties of 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide?
4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide has a molecular weight of 1262.37 g/mol, XLogP of 15.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(6-ethenyl-5-prop-1-enyl-3-pyridinyl)-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylazepan-4-yl)benzamide is sourced from PubChem (CID 123643376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).