6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

C29H20N4O3 — CID 3946796

IUPAC6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESCc1[nH]n(-c2cccc3ccccc23)c(=O)c1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C29H20N4O3/c1-16-23(29(36)32(31-16)24-8-4-6-17-5-2-3-7-20(17)24)15-30-33-27(34)21-13-11-18-9-10-19-12-14-22(28(33)35)26(21)25(18)19/h2-8,11-15,31H,9-10H2,1H3
InChIKeyPGAFLXXPQDZGJA-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.51
Rot. Bonds3

About 6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (PubChem CID 3946796) has the molecular formula C29H20N4O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.

Molecular Properties

Compound Name6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
PubChem CID3946796
Molecular FormulaC29H20N4O3
Molecular Weight472.50 g/mol
Exact Mass472.15
IUPAC Name6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESCc1[nH]n(-c2cccc3ccccc23)c(=O)c1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIInChI=1S/C29H20N4O3/c1-16-23(29(36)32(31-16)24-8-4-6-17-5-2-3-7-20(17)24)15-30-33-27(34)21-13-11-18-9-10-19-12-14-22(28(33)35)26(21)25(18)19/h2-8,11-15,31H,9-10H2,1H3
InChIKeyPGAFLXXPQDZGJA-UHFFFAOYSA-N
XLogP4.51
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The IUPAC name of 6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (CID 3946796) is 6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.
What is the SMILES notation for 6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The canonical SMILES for 6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is Cc1[nH]n(-c2cccc3ccccc23)c(=O)c1C=NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3.
What is the InChIKey of 6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The InChIKey is PGAFLXXPQDZGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O3/c1-16-23(29(36)32(31-16)24-8-4-6-17-5-2-3-7-20(17)24)15-30-33-27(34)21-13-11-18-9-10-19-12-14-22(28(33)35)26(21)25(18)19/h2-8,11-15,31H,9-10H2,1H3.
What are the key properties of 6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione has a molecular weight of 472.50 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is sourced from PubChem (CID 3946796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).