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

C33H35N9O3 — CID 155363219

About (12Z)-5-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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 155363219) has the molecular formula C33H35N9O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is (12Z)-5-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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: 155363219
• Molecular Formula: C33H35N9O3
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.29
• IUPAC Name: (12Z)-5-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
• SMILES: CN1CCN(c2cn(C)c3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCC/C=C\C6)C(=O)CO5)ccc23)CC1
• InChI: InChI=1S/C33H35N9O3/c1-37-13-15-39(16-14-37)28-20-38(2)26-17-22(7-9-24(26)28)35-33-34-19-25-31(36-33)42-23-8-10-29-27(18-23)40(30(43)21-45-29)11-5-3-4-6-12-41(42)32(25)44/h4,6-10,17-20H,3,5,11-16,21H2,1-2H3,(H,34,35,36)/b6-4-
• InChIKey: MTPXUNQHZNIXSE-XQRVVYSFSA-N
• XLogP: 3.64
• TPSA: 105.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 155363219) is (12Z)-5-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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(c2cn(C)c3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCC/C=C\C6)C(=O)CO5)ccc23)CC1.

What is the InChIKey of (12Z)-5-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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 MTPXUNQHZNIXSE-XQRVVYSFSA-N. The full InChI is InChI=1S/C33H35N9O3/c1-37-13-15-39(16-14-37)28-20-38(2)26-17-22(7-9-24(26)28)35-33-34-19-25-31(36-33)42-23-8-10-29-27(18-23)40(30(43)21-45-29)11-5-3-4-6-12-41(42)32(25)44/h4,6-10,17-20H,3,5,11-16,21H2,1-2H3,(H,34,35,36)/b6-4-.

What are the key properties of (12Z)-5-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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 605.70 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-5-[[1-methyl-3-(4-methylpiperazin-1-yl)indol-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[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 155363219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).