(12Z)-5-[3-(hydroxymethyl)-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 146338333

IUPAC(12Z)-5-[3-(hydroxymethyl)-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)cc2CO)CC1
InChIInChI=1S/C30H33N9O4/c1-35-12-14-36(15-13-35)23-7-6-21(16-20(23)18-40)32-30-31-17-22-27(34-30)39-25-9-8-24-28(33-25)37(26(41)19-43-24)10-4-2-3-5-11-38(39)29(22)42/h3,5-9,16-17,40H,2,4,10-15,18-19H2,1H3,(H,31,32,34)/b5-3+
InChIKeyZIUCRLUXTOHYAO-HWKANZROSA-N
MW583.65 g/mol
LogP2.04
Rot. Bonds4

About (12Z)-5-[3-(hydroxymethyl)-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-(hydroxymethyl)-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 146338333) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is (12Z)-5-[3-(hydroxymethyl)-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-(hydroxymethyl)-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 CID146338333
Molecular FormulaC30H33N9O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC Name(12Z)-5-[3-(hydroxymethyl)-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)cc2CO)CC1
InChIInChI=1S/C30H33N9O4/c1-35-12-14-36(15-13-35)23-7-6-21(16-20(23)18-40)32-30-31-17-22-27(34-30)39-25-9-8-24-28(33-25)37(26(41)19-43-24)10-4-2-3-5-11-38(39)29(22)42/h3,5-9,16-17,40H,2,4,10-15,18-19H2,1H3,(H,31,32,34)/b5-3+
InChIKeyZIUCRLUXTOHYAO-HWKANZROSA-N
XLogP2.04
TPSA133.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 52.04
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[3-(hydroxymethyl)-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-(hydroxymethyl)-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 146338333) is (12Z)-5-[3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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)cc2CO)CC1.
What is the InChIKey of (12Z)-5-[3-(hydroxymethyl)-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 ZIUCRLUXTOHYAO-HWKANZROSA-N. The full InChI is InChI=1S/C30H33N9O4/c1-35-12-14-36(15-13-35)23-7-6-21(16-20(23)18-40)32-30-31-17-22-27(34-30)39-25-9-8-24-28(33-25)37(26(41)19-43-24)10-4-2-3-5-11-38(39)29(22)42/h3,5-9,16-17,40H,2,4,10-15,18-19H2,1H3,(H,31,32,34)/b5-3+.
What are the key properties of (12Z)-5-[3-(hydroxymethyl)-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-(hydroxymethyl)-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 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[3-(hydroxymethyl)-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 146338333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).