N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C43H61FN6O10 — CID 146251938

IUPACN-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCNCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2/C(NCCOCCOCCOCCOc2cccnc2F)=C(/N)c2ccccc21
InChIInChI=1S/C43H61FN6O10/c1-46-16-19-54-22-25-57-28-27-56-24-21-53-18-13-39(51)47-15-12-40(52)50-33-34-7-2-3-8-35(34)42(41(45)36-9-4-5-10-37(36)50)48-17-20-55-23-26-58-29-30-59-31-32-60-38-11-6-14-49-43(38)44/h2-11,14,46,48H,12-13,15-33,45H2,1H3,(H,47,51)/b42-41-
InChIKeyVCEXYPNGTDJIGL-DYFOJMMBSA-N
MW840.99 g/mol
LogP2.75
Rot. Bonds32

About N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 146251938) has the molecular formula C43H61FN6O10 and a molecular weight of 840.99 g/mol. Its IUPAC name is N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID146251938
Molecular FormulaC43H61FN6O10
Molecular Weight840.99 g/mol
Exact Mass840.44
IUPAC NameN-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCNCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2/C(NCCOCCOCCOCCOc2cccnc2F)=C(/N)c2ccccc21
InChIInChI=1S/C43H61FN6O10/c1-46-16-19-54-22-25-57-28-27-56-24-21-53-18-13-39(51)47-15-12-40(52)50-33-34-7-2-3-8-35(34)42(41(45)36-9-4-5-10-37(36)50)48-17-20-55-23-26-58-29-30-59-31-32-60-38-11-6-14-49-43(38)44/h2-11,14,46,48H,12-13,15-33,45H2,1H3,(H,47,51)/b42-41-
InChIKeyVCEXYPNGTDJIGL-DYFOJMMBSA-N
XLogP2.75
TPSA186.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.99
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide with MolForge

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Related Compounds

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CID 24819230
CID 45233458
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CID 42480900
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CID 45200061
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CID 56645562
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CID 59200175

Frequently Asked Questions

What is the IUPAC name of N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 146251938) is N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CNCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2/C(NCCOCCOCCOCCOc2cccnc2F)=C(/N)c2ccccc21.
What is the InChIKey of N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is VCEXYPNGTDJIGL-DYFOJMMBSA-N. The full InChI is InChI=1S/C43H61FN6O10/c1-46-16-19-54-22-25-57-28-27-56-24-21-53-18-13-39(51)47-15-12-40(52)50-33-34-7-2-3-8-35(34)42(41(45)36-9-4-5-10-37(36)50)48-17-20-55-23-26-58-29-30-59-31-32-60-38-11-6-14-49-43(38)44/h2-11,14,46,48H,12-13,15-33,45H2,1H3,(H,47,51)/b42-41-.
What are the key properties of N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 840.99 g/mol, XLogP of 2.75, 32 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(11Z)-12-amino-11-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 146251938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).