5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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

C102H108N24O9 — CID 159880240

About 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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

5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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 159880240) has the molecular formula C102H108N24O9 and a molecular weight of 1814.14 g/mol. Its IUPAC name is 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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: 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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: 159880240
• Molecular Formula: C102H108N24O9
• Molecular Weight: 1814.14 g/mol
• Exact Mass: 1812.87
• IUPAC Name: 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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: CC(C)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)CC1.CCN1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)CC1.CN1CCCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)C1
• InChI: InChI=1S/C35H38N8O3.C34H36N8O3.C33H34N8O3/c1-23(2)39-16-12-26(13-17-39)40-18-11-24-19-25(7-9-29(24)40)37-35-36-21-28-33(38-35)43-27-8-10-31-30(20-27)41(32(44)22-46-31)14-5-3-4-6-15-42(43)34(28)45;1-2-38-16-12-25(13-17-38)39-18-11-23-19-24(7-9-28(23)39)36-34-35-21-27-32(37-34)42-26-8-10-30-29(20-26)40(31(43)22-45-30)14-5-3-4-6-15-41(42)33(27)44;1-37-13-6-7-25(20-37)38-16-12-22-17-23(8-10-27(22)38)35-33-34-19-26-31(36-33)41-24-9-11-29-28(18-24)39(30(42)21-44-29)14-4-2-3-5-15-40(41)32(26)43/h4,6-11,18-21,23,26H,3,5,12-17,22H2,1-2H3,(H,36,37,38);4,6-11,18-21,25H,2-3,5,12-17,22H2,1H3,(H,35,36,37);3,5,8-12,16-19,25H,2,4,6-7,13-15,20-21H2,1H3,(H,34,35,36)
• InChIKey: NTKWLRKLPYIRGB-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 307.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.14
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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 159880240) is 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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 CC(C)N1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)CC1.CCN1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)CC1.CN1CCCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(c4)N(CCCC=CC6)C(=O)CO5)ccc32)C1.

What is the InChIKey of 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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 NTKWLRKLPYIRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O3.C34H36N8O3.C33H34N8O3/c1-23(2)39-16-12-26(13-17-39)40-18-11-24-19-25(7-9-29(24)40)37-35-36-21-28-33(38-35)43-27-8-10-31-30(20-27)41(32(44)22-46-31)14-5-3-4-6-15-42(43)34(28)45;1-2-38-16-12-25(13-17-38)39-18-11-23-19-24(7-9-28(23)39)36-34-35-21-27-32(37-34)42-26-8-10-30-29(20-26)40(31(43)22-45-30)14-5-3-4-6-15-41(42)33(27)44;1-37-13-6-7-25(20-37)38-16-12-22-17-23(8-10-27(22)38)35-33-34-19-26-31(36-33)41-24-9-11-29-28(18-24)39(30(42)21-44-29)14-4-2-3-5-15-40(41)32(26)43/h4,6-11,18-21,23,26H,3,5,12-17,22H2,1-2H3,(H,36,37,38);4,6-11,18-21,25H,2-3,5,12-17,22H2,1H3,(H,35,36,37);3,5,8-12,16-19,25H,2,4,6-7,13-15,20-21H2,1H3,(H,34,35,36).

What are the key properties of 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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?

5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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 1814.14 g/mol, XLogP of 15.04, 11 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(1-ethylpiperidin-4-yl)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;5-[[1-(1-methylpiperidin-3-yl)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;5-[[1-(1-propan-2-ylpiperidin-4-yl)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 159880240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).