2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

C40H44F3N7O8 — CID 118077901

IUPAC2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
SMILESNc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)CCOCCOCCOCCOCCNC(=O)O)CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C40H44F3N7O8/c41-40(42,43)32-24-30(50-37(52)8-3-29-26-46-33-5-1-27(23-31(33)38(29)50)28-2-7-35(44)47-25-28)4-6-34(32)48-11-13-49(14-12-48)36(51)9-15-55-17-19-57-21-22-58-20-18-56-16-10-45-39(53)54/h1-8,23-26,45H,9-22H2,(H2,44,47)(H,53,54)
InChIKeyMWEYHRPFUAGMLZ-UHFFFAOYSA-N
MW807.83 g/mol
LogP4.57
Rot. Bonds18

About 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 118077901) has the molecular formula C40H44F3N7O8 and a molecular weight of 807.83 g/mol. Its IUPAC name is 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
PubChem CID118077901
Molecular FormulaC40H44F3N7O8
Molecular Weight807.83 g/mol
Exact Mass807.32
IUPAC Name2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
SMILESNc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)CCOCCOCCOCCOCCNC(=O)O)CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C40H44F3N7O8/c41-40(42,43)32-24-30(50-37(52)8-3-29-26-46-33-5-1-27(23-31(33)38(29)50)28-2-7-35(44)47-25-28)4-6-34(32)48-11-13-49(14-12-48)36(51)9-15-55-17-19-57-21-22-58-20-18-56-16-10-45-39(53)54/h1-8,23-26,45H,9-22H2,(H2,44,47)(H,53,54)
InChIKeyMWEYHRPFUAGMLZ-UHFFFAOYSA-N
XLogP4.57
TPSA183.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.83
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (CID 118077901) is 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)CCOCCOCCOCCOCCNC(=O)O)CC6)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
The InChIKey is MWEYHRPFUAGMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N7O8/c41-40(42,43)32-24-30(50-37(52)8-3-29-26-46-33-5-1-27(23-31(33)38(29)50)28-2-7-35(44)47-25-28)4-6-34(32)48-11-13-49(14-12-48)36(51)9-15-55-17-19-57-21-22-58-20-18-56-16-10-45-39(53)54/h1-8,23-26,45H,9-22H2,(H2,44,47)(H,53,54).
What are the key properties of 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 807.83 g/mol, XLogP of 4.57, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 118077901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).