(12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one

C26H31N7O3 — CID 155131956

IUPAC(12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one
SMILESCN(C)CCOc1ccc(NC2=NC3C(=CN2)C(=O)N2C/C=C\CCC(O)c4cccc(n4)N32)cc1
InChIInChI=1S/C26H31N7O3/c1-31(2)15-16-36-19-12-10-18(11-13-19)28-26-27-17-20-24(30-26)33-23-9-6-7-21(29-23)22(34)8-4-3-5-14-32(33)25(20)35/h3,5-7,9-13,17,22,24,34H,4,8,14-16H2,1-2H3,(H2,27,28,30)/b5-3-
InChIKeyYCPBFWFJOMJRLP-HYXAFXHYSA-N
MW489.58 g/mol
LogP2.25
Rot. Bonds5

About (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one

(12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one (PubChem CID 155131956) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one.

Molecular Properties

Compound Name(12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one
PubChem CID155131956
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name(12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one
SMILESCN(C)CCOc1ccc(NC2=NC3C(=CN2)C(=O)N2C/C=C\CCC(O)c4cccc(n4)N32)cc1
InChIInChI=1S/C26H31N7O3/c1-31(2)15-16-36-19-12-10-18(11-13-19)28-26-27-17-20-24(30-26)33-23-9-6-7-21(29-23)22(34)8-4-3-5-14-32(33)25(20)35/h3,5-7,9-13,17,22,24,34H,4,8,14-16H2,1-2H3,(H2,27,28,30)/b5-3-
InChIKeyYCPBFWFJOMJRLP-HYXAFXHYSA-N
XLogP2.25
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one?
The IUPAC name of (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one (CID 155131956) is (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one.
What is the SMILES notation for (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one?
The canonical SMILES for (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one is CN(C)CCOc1ccc(NC2=NC3C(=CN2)C(=O)N2C/C=C\CCC(O)c4cccc(n4)N32)cc1.
What is the InChIKey of (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one?
The InChIKey is YCPBFWFJOMJRLP-HYXAFXHYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-31(2)15-16-36-19-12-10-18(11-13-19)28-26-27-17-20-24(30-26)33-23-9-6-7-21(29-23)22(34)8-4-3-5-14-32(33)25(20)35/h3,5-7,9-13,17,22,24,34H,4,8,14-16H2,1-2H3,(H2,27,28,30)/b5-3-.
What are the key properties of (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one?
(12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one has a molecular weight of 489.58 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[4-[2-(dimethylamino)ethoxy]anilino]-16-hydroxy-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),4,7,12,17(21),18-hexaen-9-one is sourced from PubChem (CID 155131956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).