7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione

C33H29N5O3 — CID 163201181

IUPAC7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc2nc3c(C4CC(c5ccccc5)c5c(n(C)c(=O)n(C)c5=O)N4)c(O)c4ccccc4c3nc2cc1C
InChIInChI=1S/C33H29N5O3/c1-17-14-23-24(15-18(17)2)35-29-27(30(39)21-13-9-8-12-20(21)28(29)34-23)25-16-22(19-10-6-5-7-11-19)26-31(36-25)37(3)33(41)38(4)32(26)40/h5-15,22,25,36,39H,16H2,1-4H3
InChIKeyWWKXQMKWNOQUMH-UHFFFAOYSA-N
MW543.63 g/mol
LogP5.34
Rot. Bonds2

About 7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione

7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 163201181) has the molecular formula C33H29N5O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID163201181
Molecular FormulaC33H29N5O3
Molecular Weight543.63 g/mol
Exact Mass543.23
IUPAC Name7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cc2nc3c(C4CC(c5ccccc5)c5c(n(C)c(=O)n(C)c5=O)N4)c(O)c4ccccc4c3nc2cc1C
InChIInChI=1S/C33H29N5O3/c1-17-14-23-24(15-18(17)2)35-29-27(30(39)21-13-9-8-12-20(21)28(29)34-23)25-16-22(19-10-6-5-7-11-19)26-31(36-25)37(3)33(41)38(4)32(26)40/h5-15,22,25,36,39H,16H2,1-4H3
InChIKeyWWKXQMKWNOQUMH-UHFFFAOYSA-N
XLogP5.34
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione (CID 163201181) is 7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione is Cc1cc2nc3c(C4CC(c5ccccc5)c5c(n(C)c(=O)n(C)c5=O)N4)c(O)c4ccccc4c3nc2cc1C.
What is the InChIKey of 7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WWKXQMKWNOQUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3/c1-17-14-23-24(15-18(17)2)35-29-27(30(39)21-13-9-8-12-20(21)28(29)34-23)25-16-22(19-10-6-5-7-11-19)26-31(36-25)37(3)33(41)38(4)32(26)40/h5-15,22,25,36,39H,16H2,1-4H3.
What are the key properties of 7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione?
7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 543.63 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-hydroxy-9,10-dimethylbenzo[a]phenazin-6-yl)-1,3-dimethyl-5-phenyl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163201181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).