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

C32H33N9O3 — CID 155363508

About (12Z)-5-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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 155363508) has the molecular formula C32H33N9O3 and a molecular weight of 591.68 g/mol. Its IUPAC name is (12Z)-5-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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: 155363508
• Molecular Formula: C32H33N9O3
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.27
• IUPAC Name: (12Z)-5-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
• SMILES: CN(C)C1(Cn2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4cnc5c(c4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
• InChI: InChI=1S/C32H33N9O3/c1-37(2)32(10-11-32)20-38-14-9-21-15-22(7-8-25(21)38)35-31-34-18-24-28(36-31)41-23-16-26-29(33-17-23)44-19-27(42)39(26)12-5-3-4-6-13-40(41)30(24)43/h4,6-9,14-18H,3,5,10-13,19-20H2,1-2H3,(H,34,35,36)/b6-4-
• InChIKey: YBDGHEZEGFVWHJ-XQRVVYSFSA-N
• XLogP: 3.85
• TPSA: 115.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	3.85
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-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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 155363508) is (12Z)-5-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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 CN(C)C1(Cn2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4cnc5c(c4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1.

What is the InChIKey of (12Z)-5-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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 YBDGHEZEGFVWHJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C32H33N9O3/c1-37(2)32(10-11-32)20-38-14-9-21-15-22(7-8-25(21)38)35-31-34-18-24-28(36-31)41-23-16-26-29(33-17-23)44-19-27(42)39(26)12-5-3-4-6-13-40(41)30(24)43/h4,6-9,14-18H,3,5,10-13,19-20H2,1-2H3,(H,34,35,36)/b6-4-.

What are the key properties of (12Z)-5-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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 591.68 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-5-[[1-[[1-(dimethylamino)cyclopropyl]methyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,22-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 155363508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).