6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione

C37H25N3O2 — CID 118651460

IUPAC6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione
SMILESCC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5nccnc5C4=O)ccc3c21
InChIInChI=1S/C37H25N3O2/c1-37(2)29-20-23-8-6-7-9-24(23)21-31(29)40(26-10-4-3-5-11-26)30-15-13-25-18-22(12-14-27(25)32(30)37)19-28-35(41)33-34(36(28)42)39-17-16-38-33/h3-21H,1-2H3
InChIKeyFPYQDBTVLGADJC-UHFFFAOYSA-N
MW543.63 g/mol
LogP8.35
Rot. Bonds2

About 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione

6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione (PubChem CID 118651460) has the molecular formula C37H25N3O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione.

Molecular Properties

Compound Name6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione
PubChem CID118651460
Molecular FormulaC37H25N3O2
Molecular Weight543.63 g/mol
Exact Mass543.19
IUPAC Name6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione
SMILESCC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5nccnc5C4=O)ccc3c21
InChIInChI=1S/C37H25N3O2/c1-37(2)29-20-23-8-6-7-9-24(23)21-31(29)40(26-10-4-3-5-11-26)30-15-13-25-18-22(12-14-27(25)32(30)37)19-28-35(41)33-34(36(28)42)39-17-16-38-33/h3-21H,1-2H3
InChIKeyFPYQDBTVLGADJC-UHFFFAOYSA-N
XLogP8.35
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione?
The IUPAC name of 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione (CID 118651460) is 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione.
What is the SMILES notation for 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione?
The canonical SMILES for 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione is CC1(C)c2cc3ccccc3cc2N(c2ccccc2)c2ccc3cc(C=C4C(=O)c5nccnc5C4=O)ccc3c21.
What is the InChIKey of 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione?
The InChIKey is FPYQDBTVLGADJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O2/c1-37(2)29-20-23-8-6-7-9-24(23)21-31(29)40(26-10-4-3-5-11-26)30-15-13-25-18-22(12-14-27(25)32(30)37)19-28-35(41)33-34(36(28)42)39-17-16-38-33/h3-21H,1-2H3.
What are the key properties of 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione?
6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione has a molecular weight of 543.63 g/mol, XLogP of 8.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dimethyl-13-phenyl-13-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16,18,20-decaen-7-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione is sourced from PubChem (CID 118651460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).