(12Z)-5-[[1-[2-(azetidin-1-yl)ethyl]indol-5-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

C32H32N8O3 — CID 155363892

About (12Z)-5-[[1-[2-(azetidin-1-yl)ethyl]indol-5-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-[2-(azetidin-1-yl)ethyl]indol-5-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 155363892) has the molecular formula C32H32N8O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is (12Z)-5-[[1-[2-(azetidin-1-yl)ethyl]indol-5-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-[2-(azetidin-1-yl)ethyl]indol-5-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: 155363892
• Molecular Formula: C32H32N8O3
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.26
• IUPAC Name: (12Z)-5-[[1-[2-(azetidin-1-yl)ethyl]indol-5-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: O=C1COc2ccc3cc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc5c(ccn5CCN5CCC5)c4)nc2n1-3
• InChI: InChI=1S/C32H32N8O3/c41-29-21-43-28-9-7-24-19-27(28)38(29)13-3-1-2-4-14-39-31(42)25-20-33-32(35-30(25)40(24)39)34-23-6-8-26-22(18-23)10-15-37(26)17-16-36-11-5-12-36/h2,4,6-10,15,18-20H,1,3,5,11-14,16-17,21H2,(H,33,34,35)/b4-2-
• InChIKey: QSDJEUMEVDZWAS-RQOWECAXSA-N
• XLogP: 4.06
• TPSA: 102.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[[1-[2-(azetidin-1-yl)ethyl]indol-5-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-[2-(azetidin-1-yl)ethyl]indol-5-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 155363892) is (12Z)-5-[[1-[2-(azetidin-1-yl)ethyl]indol-5-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-[2-(azetidin-1-yl)ethyl]indol-5-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-[2-(azetidin-1-yl)ethyl]indol-5-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 O=C1COc2ccc3cc2N1CCC/C=C\Cn1c(=O)c2cnc(Nc4ccc5c(ccn5CCN5CCC5)c4)nc2n1-3.

What is the InChIKey of (12Z)-5-[[1-[2-(azetidin-1-yl)ethyl]indol-5-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 QSDJEUMEVDZWAS-RQOWECAXSA-N. The full InChI is InChI=1S/C32H32N8O3/c41-29-21-43-28-9-7-24-19-27(28)38(29)13-3-1-2-4-14-39-31(42)25-20-33-32(35-30(25)40(24)39)34-23-6-8-26-22(18-23)10-15-37(26)17-16-36-11-5-12-36/h2,4,6-10,15,18-20H,1,3,5,11-14,16-17,21H2,(H,33,34,35)/b4-2-.

What are the key properties of (12Z)-5-[[1-[2-(azetidin-1-yl)ethyl]indol-5-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-[2-(azetidin-1-yl)ethyl]indol-5-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 576.66 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-5-[[1-[2-(azetidin-1-yl)ethyl]indol-5-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 155363892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).