N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C43H59N3O7 — CID 175373501

IUPACN-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCc1c(COc2ccc(CNCCOCCOCCOCCOCCOCCC(=O)NC34CC5CC(CC(C5)C3)C4)cn2)cccc1-c1ccccc1
InChIInChI=1S/C43H59N3O7/c1-33-39(8-5-9-40(33)38-6-3-2-4-7-38)32-53-42-11-10-34(31-45-42)30-44-13-15-49-17-19-51-21-23-52-22-20-50-18-16-48-14-12-41(47)46-43-27-35-24-36(28-43)26-37(25-35)29-43/h2-11,31,35-37,44H,12-30,32H2,1H3,(H,46,47)
InChIKeyMUSJDQSFVTWHAA-UHFFFAOYSA-N
MW729.96 g/mol
LogP6.28
Rot. Bonds25

About N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 175373501) has the molecular formula C43H59N3O7 and a molecular weight of 729.96 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID175373501
Molecular FormulaC43H59N3O7
Molecular Weight729.96 g/mol
Exact Mass729.44
IUPAC NameN-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCc1c(COc2ccc(CNCCOCCOCCOCCOCCOCCC(=O)NC34CC5CC(CC(C5)C3)C4)cn2)cccc1-c1ccccc1
InChIInChI=1S/C43H59N3O7/c1-33-39(8-5-9-40(33)38-6-3-2-4-7-38)32-53-42-11-10-34(31-45-42)30-44-13-15-49-17-19-51-21-23-52-22-20-50-18-16-48-14-12-41(47)46-43-27-35-24-36(28-43)26-37(25-35)29-43/h2-11,31,35-37,44H,12-30,32H2,1H3,(H,46,47)
InChIKeyMUSJDQSFVTWHAA-UHFFFAOYSA-N
XLogP6.28
TPSA109.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.96
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 175373501) is N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is Cc1c(COc2ccc(CNCCOCCOCCOCCOCCOCCC(=O)NC34CC5CC(CC(C5)C3)C4)cn2)cccc1-c1ccccc1.
What is the InChIKey of N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is MUSJDQSFVTWHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N3O7/c1-33-39(8-5-9-40(33)38-6-3-2-4-7-38)32-53-42-11-10-34(31-45-42)30-44-13-15-49-17-19-51-21-23-52-22-20-50-18-16-48-14-12-41(47)46-43-27-35-24-36(28-43)26-37(25-35)29-43/h2-11,31,35-37,44H,12-30,32H2,1H3,(H,46,47).
What are the key properties of N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 729.96 g/mol, XLogP of 6.28, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[2-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 175373501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).