5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione

C25H24N6O6 — CID 143990254

IUPAC5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C1(c3cc4c(o3)CC=CC(N3CCNC(=O)C3)=N4)NC(=O)NC1=O)CC2
InChIInChI=1S/C25H24N6O6/c1-36-15-6-5-14-7-9-31(22(33)16(14)11-15)25(23(34)28-24(35)29-25)19-12-17-18(37-19)3-2-4-20(27-17)30-10-8-26-21(32)13-30/h2,4-6,11-12H,3,7-10,13H2,1H3,(H,26,32)(H2,28,29,34,35)
InChIKeyVZQJWRFVPVDBKV-UHFFFAOYSA-N
MW504.50 g/mol
LogP0.55
Rot. Bonds3

About 5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione

5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione (PubChem CID 143990254) has the molecular formula C25H24N6O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is 5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione
PubChem CID143990254
Molecular FormulaC25H24N6O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Name5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C1(c3cc4c(o3)CC=CC(N3CCNC(=O)C3)=N4)NC(=O)NC1=O)CC2
InChIInChI=1S/C25H24N6O6/c1-36-15-6-5-14-7-9-31(22(33)16(14)11-15)25(23(34)28-24(35)29-25)19-12-17-18(37-19)3-2-4-20(27-17)30-10-8-26-21(32)13-30/h2,4-6,11-12H,3,7-10,13H2,1H3,(H,26,32)(H2,28,29,34,35)
InChIKeyVZQJWRFVPVDBKV-UHFFFAOYSA-N
XLogP0.55
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione?
The IUPAC name of 5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione (CID 143990254) is 5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C1(c3cc4c(o3)CC=CC(N3CCNC(=O)C3)=N4)NC(=O)NC1=O)CC2.
What is the InChIKey of 5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione?
The InChIKey is VZQJWRFVPVDBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O6/c1-36-15-6-5-14-7-9-31(22(33)16(14)11-15)25(23(34)28-24(35)29-25)19-12-17-18(37-19)3-2-4-20(27-17)30-10-8-26-21(32)13-30/h2,4-6,11-12H,3,7-10,13H2,1H3,(H,26,32)(H2,28,29,34,35).
What are the key properties of 5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione?
5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione has a molecular weight of 504.50 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-5-[5-(3-oxopiperazin-1-yl)-8H-furo[3,2-b]azepin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 143990254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).