[3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone

C32H37ClN2O4 — CID 143557987

IUPAC[3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone
SMILESCCc1cccc(-c2c(Cl)ccc3c2[C@](O)(CCCCOC)[C@]32CN(C(=O)c3cccc(CN)c3)CCO2)c1
InChIInChI=1S/C32H37ClN2O4/c1-3-22-8-6-10-24(18-22)28-27(33)13-12-26-29(28)31(37,14-4-5-16-38-2)32(26)21-35(15-17-39-32)30(36)25-11-7-9-23(19-25)20-34/h6-13,18-19,37H,3-5,14-17,20-21,34H2,1-2H3/t31-,32+/m1/s1
InChIKeyFJPJVUMWWSYHSL-ZWXJPIIXSA-N
MW549.11 g/mol
LogP5.41
Rot. Bonds9

About [3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone

[3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone (PubChem CID 143557987) has the molecular formula C32H37ClN2O4 and a molecular weight of 549.11 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone
PubChem CID143557987
Molecular FormulaC32H37ClN2O4
Molecular Weight549.11 g/mol
Exact Mass548.24
IUPAC Name[3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone
SMILESCCc1cccc(-c2c(Cl)ccc3c2[C@](O)(CCCCOC)[C@]32CN(C(=O)c3cccc(CN)c3)CCO2)c1
InChIInChI=1S/C32H37ClN2O4/c1-3-22-8-6-10-24(18-22)28-27(33)13-12-26-29(28)31(37,14-4-5-16-38-2)32(26)21-35(15-17-39-32)30(36)25-11-7-9-23(19-25)20-34/h6-13,18-19,37H,3-5,14-17,20-21,34H2,1-2H3/t31-,32+/m1/s1
InChIKeyFJPJVUMWWSYHSL-ZWXJPIIXSA-N
XLogP5.41
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone?
The IUPAC name of [3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone (CID 143557987) is [3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone?
The canonical SMILES for [3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone is CCc1cccc(-c2c(Cl)ccc3c2[C@](O)(CCCCOC)[C@]32CN(C(=O)c3cccc(CN)c3)CCO2)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone?
The InChIKey is FJPJVUMWWSYHSL-ZWXJPIIXSA-N. The full InChI is InChI=1S/C32H37ClN2O4/c1-3-22-8-6-10-24(18-22)28-27(33)13-12-26-29(28)31(37,14-4-5-16-38-2)32(26)21-35(15-17-39-32)30(36)25-11-7-9-23(19-25)20-34/h6-13,18-19,37H,3-5,14-17,20-21,34H2,1-2H3/t31-,32+/m1/s1.
What are the key properties of [3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone?
[3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone has a molecular weight of 549.11 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]-[(7R,8R)-3-chloro-2-(3-ethylphenyl)-8-hydroxy-8-(4-methoxybutyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-7,2'-morpholine]-4'-yl]methanone is sourced from PubChem (CID 143557987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).