(5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione

C24H32N4O4 — CID 144970109

IUPAC(5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)[C@]13CC24CN(CCCN(C)C)C4[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O
InChIInChI=1S/C24H32N4O4/c1-27(2)9-4-10-28-14-21-12-22(17-11-15(32-3)5-6-16(17)21)13-23(19(29)25-20(30)26-23)7-8-24(22,31)18(21)28/h5-6,11,18,31H,4,7-10,12-14H2,1-3H3,(H2,25,26,29,30)/t18?,21?,22-,23+,24-/m1/s1
InChIKeyKLPXVKXBLXKUDQ-RFQLJHMTSA-N
MW440.54 g/mol
LogP0.72
Rot. Bonds5

About (5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione

(5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione (PubChem CID 144970109) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is (5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
PubChem CID144970109
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name(5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)[C@]13CC24CN(CCCN(C)C)C4[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O
InChIInChI=1S/C24H32N4O4/c1-27(2)9-4-10-28-14-21-12-22(17-11-15(32-3)5-6-16(17)21)13-23(19(29)25-20(30)26-23)7-8-24(22,31)18(21)28/h5-6,11,18,31H,4,7-10,12-14H2,1-3H3,(H2,25,26,29,30)/t18?,21?,22-,23+,24-/m1/s1
InChIKeyKLPXVKXBLXKUDQ-RFQLJHMTSA-N
XLogP0.72
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione (CID 144970109) is (5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione is COc1ccc2c(c1)[C@]13CC24CN(CCCN(C)C)C4[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O.
What is the InChIKey of (5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
The InChIKey is KLPXVKXBLXKUDQ-RFQLJHMTSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-27(2)9-4-10-28-14-21-12-22(17-11-15(32-3)5-6-16(17)21)13-23(19(29)25-20(30)26-23)7-8-24(22,31)18(21)28/h5-6,11,18,31H,4,7-10,12-14H2,1-3H3,(H2,25,26,29,30)/t18?,21?,22-,23+,24-/m1/s1.
What are the key properties of (5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
(5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione has a molecular weight of 440.54 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 144970109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).