(12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one

C27H30N8O3 — CID 155363152

IUPAC(12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)OCC/C=C\C5)cc2CO)CC1
InChIInChI=1S/C27H30N8O3/c1-32-11-13-33(14-12-32)22-9-8-20(16-19(22)18-36)29-27-28-17-21-25(31-27)35-23-6-5-7-24(30-23)38-15-4-2-3-10-34(35)26(21)37/h2-3,5-9,16-17,36H,4,10-15,18H2,1H3,(H,28,29,31)/b3-2-
InChIKeyXFMGSMLACMPIQB-IHWYPQMZSA-N
MW514.59 g/mol
LogP2.30
Rot. Bonds4

About (12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one

(12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one (PubChem CID 155363152) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is (12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one.

Molecular Properties

Compound Name(12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one
PubChem CID155363152
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name(12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)OCC/C=C\C5)cc2CO)CC1
InChIInChI=1S/C27H30N8O3/c1-32-11-13-33(14-12-32)22-9-8-20(16-19(22)18-36)29-27-28-17-21-25(31-27)35-23-6-5-7-24(30-23)38-15-4-2-3-10-34(35)26(21)37/h2-3,5-9,16-17,36H,4,10-15,18H2,1H3,(H,28,29,31)/b3-2-
InChIKeyXFMGSMLACMPIQB-IHWYPQMZSA-N
XLogP2.30
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-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-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one?
The IUPAC name of (12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one (CID 155363152) is (12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one.
What is the SMILES notation for (12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one?
The canonical SMILES for (12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)OCC/C=C\C5)cc2CO)CC1.
What is the InChIKey of (12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one?
The InChIKey is XFMGSMLACMPIQB-IHWYPQMZSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-32-11-13-33(14-12-32)22-9-8-20(16-19(22)18-36)29-27-28-17-21-25(31-27)35-23-6-5-7-24(30-23)38-15-4-2-3-10-34(35)26(21)37/h2-3,5-9,16-17,36H,4,10-15,18H2,1H3,(H,28,29,31)/b3-2-.
What are the key properties of (12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one?
(12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one has a molecular weight of 514.59 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-16-oxa-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(21),3,5,7,12,17,19-heptaen-9-one is sourced from PubChem (CID 155363152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).