(12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C30H33N9O4 — CID 146338152

IUPAC(12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESCOc1cc(Nc2ncc3c(=O)n4n(c3n2)-c2ccc3c(n2)N(CCC/C=C/C4)C(=O)CO3)ccc1N1CCN(C)CC1
InChIInChI=1S/C30H33N9O4/c1-35-13-15-36(16-14-35)22-8-7-20(17-24(22)42-2)32-30-31-18-21-27(34-30)39-25-10-9-23-28(33-25)37(26(40)19-43-23)11-5-3-4-6-12-38(39)29(21)41/h4,6-10,17-18H,3,5,11-16,19H2,1-2H3,(H,31,32,34)/b6-4+
InChIKeyIMEAOWKZFGIWMK-GQCTYLIASA-N
MW583.65 g/mol
LogP2.56
Rot. Bonds4

About (12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

(12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 146338152) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is (12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

Compound Name(12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
PubChem CID146338152
Molecular FormulaC30H33N9O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC Name(12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESCOc1cc(Nc2ncc3c(=O)n4n(c3n2)-c2ccc3c(n2)N(CCC/C=C/C4)C(=O)CO3)ccc1N1CCN(C)CC1
InChIInChI=1S/C30H33N9O4/c1-35-13-15-36(16-14-35)22-8-7-20(17-24(22)42-2)32-30-31-18-21-27(34-30)39-25-10-9-23-28(33-25)37(26(40)19-43-23)11-5-3-4-6-12-38(39)29(21)41/h4,6-10,17-18H,3,5,11-16,19H2,1-2H3,(H,31,32,34)/b6-4+
InChIKeyIMEAOWKZFGIWMK-GQCTYLIASA-N
XLogP2.56
TPSA122.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione 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-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The IUPAC name of (12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 146338152) is (12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.
What is the SMILES notation for (12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The canonical SMILES for (12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is COc1cc(Nc2ncc3c(=O)n4n(c3n2)-c2ccc3c(n2)N(CCC/C=C/C4)C(=O)CO3)ccc1N1CCN(C)CC1.
What is the InChIKey of (12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The InChIKey is IMEAOWKZFGIWMK-GQCTYLIASA-N. The full InChI is InChI=1S/C30H33N9O4/c1-35-13-15-36(16-14-35)22-8-7-20(17-24(22)42-2)32-30-31-18-21-27(34-30)39-25-10-9-23-28(33-25)37(26(40)19-43-23)11-5-3-4-6-12-38(39)29(21)41/h4,6-10,17-18H,3,5,11-16,19H2,1-2H3,(H,31,32,34)/b6-4+.
What are the key properties of (12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
(12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 583.65 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 146338152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).