(1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine

C58H89N3O3 — CID 155056888

IUPAC(1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCCCN(Cc1ccc(OC)cc1)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)CCCCCN(Cc1ccc(OC)cc1)C1CCC(CCCCN(Cc2ccc(OC)cc2)CC2CCCCC2)C1
InChIInChI=1S/C58H89N3O3/c1-7-8-36-61(44-50-25-32-55(64-6)33-26-50)57-40-51-39-56(45(57)2)58(51,3)34-14-10-15-37-60(43-49-23-30-54(63-5)31-24-49)52-27-20-46(38-52)17-13-16-35-59(41-47-18-11-9-12-19-47)42-48-21-28-53(62-4)29-22-48/h21-26,28-33,45-47,51-52,56-57H,7-20,27,34-44H2,1-6H3/t45-,46?,51+,52?,56-,57-,58?/m1/s1
InChIKeyVCEXOPGBCSODHH-IFQMULAESA-N
MW876.37 g/mol
LogP13.85
Rot. Bonds27

About (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine

(1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 155056888) has the molecular formula C58H89N3O3 and a molecular weight of 876.37 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID155056888
Molecular FormulaC58H89N3O3
Molecular Weight876.37 g/mol
Exact Mass875.69
IUPAC Name(1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCCCN(Cc1ccc(OC)cc1)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)CCCCCN(Cc1ccc(OC)cc1)C1CCC(CCCCN(Cc2ccc(OC)cc2)CC2CCCCC2)C1
InChIInChI=1S/C58H89N3O3/c1-7-8-36-61(44-50-25-32-55(64-6)33-26-50)57-40-51-39-56(45(57)2)58(51,3)34-14-10-15-37-60(43-49-23-30-54(63-5)31-24-49)52-27-20-46(38-52)17-13-16-35-59(41-47-18-11-9-12-19-47)42-48-21-28-53(62-4)29-22-48/h21-26,28-33,45-47,51-52,56-57H,7-20,27,34-44H2,1-6H3/t45-,46?,51+,52?,56-,57-,58?/m1/s1
InChIKeyVCEXOPGBCSODHH-IFQMULAESA-N
XLogP13.85
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.37
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine (CID 155056888) is (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine is CCCCN(Cc1ccc(OC)cc1)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)CCCCCN(Cc1ccc(OC)cc1)C1CCC(CCCCN(Cc2ccc(OC)cc2)CC2CCCCC2)C1.
What is the InChIKey of (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is VCEXOPGBCSODHH-IFQMULAESA-N. The full InChI is InChI=1S/C58H89N3O3/c1-7-8-36-61(44-50-25-32-55(64-6)33-26-50)57-40-51-39-56(45(57)2)58(51,3)34-14-10-15-37-60(43-49-23-30-54(63-5)31-24-49)52-27-20-46(38-52)17-13-16-35-59(41-47-18-11-9-12-19-47)42-48-21-28-53(62-4)29-22-48/h21-26,28-33,45-47,51-52,56-57H,7-20,27,34-44H2,1-6H3/t45-,46?,51+,52?,56-,57-,58?/m1/s1.
What are the key properties of (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 876.37 g/mol, XLogP of 13.85, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-N-butyl-6-[5-[[3-[4-[cyclohexylmethyl-[(4-methoxyphenyl)methyl]amino]butyl]cyclopentyl]-[(4-methoxyphenyl)methyl]amino]pentyl]-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 155056888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).