5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C30H30N8O3 — CID 159968536

About 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 159968536) has the molecular formula C30H30N8O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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: 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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: 159968536
• Molecular Formula: C30H30N8O3
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.24
• IUPAC Name: 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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: CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCCC=CC5)C(=O)CO4)ccc2C2(CC2)C1
• InChI: InChI=1S/C30H30N8O3/c1-35-16-19-14-20(6-7-22(19)30(18-35)10-11-30)32-29-31-15-21-26(34-29)38-24-9-8-23-27(33-24)36(25(39)17-41-23)12-4-2-3-5-13-37(38)28(21)40/h3,5-9,14-15H,2,4,10-13,16-18H2,1H3,(H,31,32,34)
• InChIKey: ZROWESXVTFJRSA-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	3.27
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 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 159968536) is 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCCC=CC5)C(=O)CO4)ccc2C2(CC2)C1.

What is the InChIKey of 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 ZROWESXVTFJRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3/c1-35-16-19-14-20(6-7-22(19)30(18-35)10-11-30)32-29-31-15-21-26(34-29)38-24-9-8-23-27(33-24)36(25(39)17-41-23)12-4-2-3-5-13-37(38)28(21)40/h3,5-9,14-15H,2,4,10-13,16-18H2,1H3,(H,31,32,34).

What are the key properties of 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 550.62 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 159968536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).