(12Z)-5-[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

C29H31N9O3 — CID 146338136

IUPAC(12Z)-5-[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
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C/C5)C(=O)CO4)cc2)CC1
InChIInChI=1S/C29H31N9O3/c1-34-14-16-35(17-15-34)21-8-6-20(7-9-21)31-29-30-18-22-26(33-29)38-24-11-10-23-27(32-24)36(25(39)19-41-23)12-4-2-3-5-13-37(38)28(22)40/h3,5-11,18H,2,4,12-17,19H2,1H3,(H,30,31,33)/b5-3+
InChIKeyPQJIFYAUIJDQFS-HWKANZROSA-N
MW553.63 g/mol
LogP2.55
Rot. Bonds3

About (12Z)-5-[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-[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 146338136) has the molecular formula C29H31N9O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is (12Z)-5-[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-[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 CID146338136
Molecular FormulaC29H31N9O3
Molecular Weight553.63 g/mol
Exact Mass553.25
IUPAC Name(12Z)-5-[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
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C/C5)C(=O)CO4)cc2)CC1
InChIInChI=1S/C29H31N9O3/c1-34-14-16-35(17-15-34)21-8-6-20(7-9-21)31-29-30-18-22-26(33-29)38-24-11-10-23-27(32-24)36(25(39)19-41-23)12-4-2-3-5-13-37(38)28(22)40/h3,5-11,18H,2,4,12-17,19H2,1H3,(H,30,31,33)/b5-3+
InChIKeyPQJIFYAUIJDQFS-HWKANZROSA-N
XLogP2.55
TPSA113.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 52.55
H-Bond Donors ≤ 51
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-[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

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Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[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-[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 146338136) is (12Z)-5-[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-[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-[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 CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C/C5)C(=O)CO4)cc2)CC1.
What is the InChIKey of (12Z)-5-[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 PQJIFYAUIJDQFS-HWKANZROSA-N. The full InChI is InChI=1S/C29H31N9O3/c1-34-14-16-35(17-15-34)21-8-6-20(7-9-21)31-29-30-18-22-26(33-29)38-24-11-10-23-27(32-24)36(25(39)19-41-23)12-4-2-3-5-13-37(38)28(22)40/h3,5-11,18H,2,4,12-17,19H2,1H3,(H,30,31,33)/b5-3+.
What are the key properties of (12Z)-5-[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-[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 553.63 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[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 146338136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).