(12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline

C39H49N11O2 — CID 158584306

About (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline

(12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline (PubChem CID 158584306) has the molecular formula C39H49N11O2 and a molecular weight of 703.90 g/mol. Its IUPAC name is (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

• Compound Name: (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline
• PubChem CID: 158584306
• Molecular Formula: C39H49N11O2
• Molecular Weight: 703.90 g/mol
• Exact Mass: 703.41
• IUPAC Name: (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline
• SMILES: CN1CCN(c2cccc(N)c2)CC1.CN1CCN(c2cccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)[C@@](C)(O)CC/C=C\C5)c2)CC1
• InChI: InChI=1S/C28H32N8O2.C11H17N3/c1-28(38)12-4-3-5-13-35-26(37)22-19-29-27(32-25(22)36(35)24-11-7-10-23(28)31-24)30-20-8-6-9-21(18-20)34-16-14-33(2)15-17-34;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h3,5-11,18-19,38H,4,12-17H2,1-2H3,(H,29,30,32);2-4,9H,5-8,12H2,1H3/b5-3-;/t28-;/m0./s1
• InChIKey: HTQCCRWARXIOOU-JXQIKGDYSA-N
• XLogP: 4.05
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.90
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline?

The IUPAC name of (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline (CID 158584306) is (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline.

What is the SMILES notation for (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline?

The canonical SMILES for (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline is CN1CCN(c2cccc(N)c2)CC1.CN1CCN(c2cccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)[C@@](C)(O)CC/C=C\C5)c2)CC1.

What is the InChIKey of (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline?

The InChIKey is HTQCCRWARXIOOU-JXQIKGDYSA-N. The full InChI is InChI=1S/C28H32N8O2.C11H17N3/c1-28(38)12-4-3-5-13-35-26(37)22-19-29-27(32-25(22)36(35)24-11-7-10-23(28)31-24)30-20-8-6-9-21(18-20)34-16-14-33(2)15-17-34;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h3,5-11,18-19,38H,4,12-17H2,1-2H3,(H,29,30,32);2-4,9H,5-8,12H2,1H3/b5-3-;/t28-;/m0./s1.

What are the key properties of (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline?

(12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline has a molecular weight of 703.90 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 158584306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).