N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide

C36H47N3O5 — CID 59457294

IUPACN-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccccc2N2CC[C@@H](CNC(C)=O)C2)cc1
InChIInChI=1S/C36H47N3O5/c1-27(40)38-22-28-17-19-39(24-28)34-10-5-3-8-30(34)26-44-36-23-37-18-16-33(36)29-12-14-32(15-13-29)43-21-7-20-42-25-31-9-4-6-11-35(31)41-2/h3-6,8-15,28,33,36-37H,7,16-26H2,1-2H3,(H,38,40)/t28-,33+,36-/m0/s1
InChIKeyVWBDTKGOVQNNEZ-MSVIKPCASA-N
MW601.79 g/mol
LogP5.31
Rot. Bonds15

About N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide

N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 59457294) has the molecular formula C36H47N3O5 and a molecular weight of 601.79 g/mol. Its IUPAC name is N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide
PubChem CID59457294
Molecular FormulaC36H47N3O5
Molecular Weight601.79 g/mol
Exact Mass601.35
IUPAC NameN-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccccc2N2CC[C@@H](CNC(C)=O)C2)cc1
InChIInChI=1S/C36H47N3O5/c1-27(40)38-22-28-17-19-39(24-28)34-10-5-3-8-30(34)26-44-36-23-37-18-16-33(36)29-12-14-32(15-13-29)43-21-7-20-42-25-31-9-4-6-11-35(31)41-2/h3-6,8-15,28,33,36-37H,7,16-26H2,1-2H3,(H,38,40)/t28-,33+,36-/m0/s1
InChIKeyVWBDTKGOVQNNEZ-MSVIKPCASA-N
XLogP5.31
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide (CID 59457294) is N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide is COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccccc2N2CC[C@@H](CNC(C)=O)C2)cc1.
What is the InChIKey of N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is VWBDTKGOVQNNEZ-MSVIKPCASA-N. The full InChI is InChI=1S/C36H47N3O5/c1-27(40)38-22-28-17-19-39(24-28)34-10-5-3-8-30(34)26-44-36-23-37-18-16-33(36)29-12-14-32(15-13-29)43-21-7-20-42-25-31-9-4-6-11-35(31)41-2/h3-6,8-15,28,33,36-37H,7,16-26H2,1-2H3,(H,38,40)/t28-,33+,36-/m0/s1.
What are the key properties of N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide?
N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 601.79 g/mol, XLogP of 5.31, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 59457294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).