(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione

C24H24N4O6 — CID 39377524

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione
SMILESO=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C24H24N4O6/c29-21-3-1-2-18-16-6-15(11-27(18)21)9-26(12-16)22(30)8-17-23(31)28(24(32)25-17)10-14-4-5-19-20(7-14)34-13-33-19/h1-5,7,15-17H,6,8-13H2,(H,25,32)/t15-,16+,17-/m0/s1
InChIKeyUTIXKEOYJWEMTM-BBWFWOEESA-N
MW464.48 g/mol
LogP1.03
Rot. Bonds4

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione (PubChem CID 39377524) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione
PubChem CID39377524
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione
SMILESO=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C24H24N4O6/c29-21-3-1-2-18-16-6-15(11-27(18)21)9-26(12-16)22(30)8-17-23(31)28(24(32)25-17)10-14-4-5-19-20(7-14)34-13-33-19/h1-5,7,15-17H,6,8-13H2,(H,25,32)/t15-,16+,17-/m0/s1
InChIKeyUTIXKEOYJWEMTM-BBWFWOEESA-N
XLogP1.03
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione (CID 39377524) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione is O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione?
The InChIKey is UTIXKEOYJWEMTM-BBWFWOEESA-N. The full InChI is InChI=1S/C24H24N4O6/c29-21-3-1-2-18-16-6-15(11-27(18)21)9-26(12-16)22(30)8-17-23(31)28(24(32)25-17)10-14-4-5-19-20(7-14)34-13-33-19/h1-5,7,15-17H,6,8-13H2,(H,25,32)/t15-,16+,17-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione has a molecular weight of 464.48 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 39377524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).