(3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione

C36H36N2O5 — CID 23975585

IUPAC(3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCOCCCN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1OC)[C@H]2c1ccc(CO)cc1
InChIInChI=1S/C36H36N2O5/c1-42-21-9-20-37-31-14-7-3-10-27(31)22-36(35(37)41)30-13-6-5-12-29(30)34(40)38(23-28-11-4-8-15-32(28)43-2)33(36)26-18-16-25(24-39)17-19-26/h3-8,10-19,33,39H,9,20-24H2,1-2H3/t33-,36-/m0/s1
InChIKeyNJUHTNQZTWISMS-JUKUECOXSA-N
MW576.69 g/mol
LogP5.45
Rot. Bonds9

About (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione

(3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23975585) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.

Molecular Properties

Compound Name(3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID23975585
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Name(3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCOCCCN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1OC)[C@H]2c1ccc(CO)cc1
InChIInChI=1S/C36H36N2O5/c1-42-21-9-20-37-31-14-7-3-10-27(31)22-36(35(37)41)30-13-6-5-12-29(30)34(40)38(23-28-11-4-8-15-32(28)43-2)33(36)26-18-16-25(24-39)17-19-26/h3-8,10-19,33,39H,9,20-24H2,1-2H3/t33-,36-/m0/s1
InChIKeyNJUHTNQZTWISMS-JUKUECOXSA-N
XLogP5.45
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.45
H-Bond Donors ≤ 51
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 (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The IUPAC name of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23975585) is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.
What is the SMILES notation for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The canonical SMILES for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is COCCCN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1OC)[C@H]2c1ccc(CO)cc1.
What is the InChIKey of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is NJUHTNQZTWISMS-JUKUECOXSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-42-21-9-20-37-31-14-7-3-10-27(31)22-36(35(37)41)30-13-6-5-12-29(30)34(40)38(23-28-11-4-8-15-32(28)43-2)33(36)26-18-16-25(24-39)17-19-26/h3-8,10-19,33,39H,9,20-24H2,1-2H3/t33-,36-/m0/s1.
What are the key properties of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 576.69 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(3-methoxypropyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23975585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).