3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

C23H27N5O4 — CID 135666699

IUPAC3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESCN1CCN(c2ccc3c4c(nn3CCNCCO)-c3c(O)ccc(O)c3C(=O)c24)CC1
InChIInChI=1S/C23H27N5O4/c1-26-9-11-27(12-10-26)14-2-3-15-18-19(14)23(32)21-17(31)5-4-16(30)20(21)22(18)25-28(15)8-6-24-7-13-29/h2-5,24,29-31H,6-13H2,1H3
InChIKeyHDGFIOOXEHSIRU-UHFFFAOYSA-N
MW437.50 g/mol
LogP0.99
Rot. Bonds6

About 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (PubChem CID 135666699) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.

Molecular Properties

Compound Name3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
PubChem CID135666699
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESCN1CCN(c2ccc3c4c(nn3CCNCCO)-c3c(O)ccc(O)c3C(=O)c24)CC1
InChIInChI=1S/C23H27N5O4/c1-26-9-11-27(12-10-26)14-2-3-15-18-19(14)23(32)21-17(31)5-4-16(30)20(21)22(18)25-28(15)8-6-24-7-13-29/h2-5,24,29-31H,6-13H2,1H3
InChIKeyHDGFIOOXEHSIRU-UHFFFAOYSA-N
XLogP0.99
TPSA114.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-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 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The IUPAC name of 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (CID 135666699) is 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.
What is the SMILES notation for 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The canonical SMILES for 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is CN1CCN(c2ccc3c4c(nn3CCNCCO)-c3c(O)ccc(O)c3C(=O)c24)CC1.
What is the InChIKey of 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The InChIKey is HDGFIOOXEHSIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-26-9-11-27(12-10-26)14-2-3-15-18-19(14)23(32)21-17(31)5-4-16(30)20(21)22(18)25-28(15)8-6-24-7-13-29/h2-5,24,29-31H,6-13H2,1H3.
What are the key properties of 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one has a molecular weight of 437.50 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-(4-methylpiperazin-1-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is sourced from PubChem (CID 135666699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).