(12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione

C29H27N7O3 — CID 155362722

About (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione

(12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione (PubChem CID 155362722) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione.

Molecular Properties

• Compound Name: (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione
• PubChem CID: 155362722
• Molecular Formula: C29H27N7O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.22
• IUPAC Name: (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione
• SMILES: CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4oc(=O)n(c4c3)CC/C=C\C5)ccc2C2(CC2)C1
• InChI: InChI=1S/C29H27N7O3/c1-33-16-18-13-19(5-7-22(18)29(17-33)9-10-29)31-27-30-15-21-25(32-27)36-20-6-8-24-23(14-20)34(28(38)39-24)11-3-2-4-12-35(36)26(21)37/h2,4-8,13-15H,3,9-12,16-17H2,1H3,(H,30,31,32)/b4-2-
• InChIKey: AZOCXCSHJYWMJA-RQOWECAXSA-N
• XLogP: 3.67
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	3.67
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 (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione?

The IUPAC name of (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione (CID 155362722) is (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione.

What is the SMILES notation for (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione?

The canonical SMILES for (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione is CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4oc(=O)n(c4c3)CC/C=C\C5)ccc2C2(CC2)C1.

What is the InChIKey of (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione?

The InChIKey is AZOCXCSHJYWMJA-RQOWECAXSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-33-16-18-13-19(5-7-22(18)29(17-33)9-10-29)31-27-30-15-21-25(32-27)36-20-6-8-24-23(14-20)34(28(38)39-24)11-3-2-4-12-35(36)26(21)37/h2,4-8,13-15H,3,9-12,16-17H2,1H3,(H,30,31,32)/b4-2-.

What are the key properties of (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione?

(12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione has a molecular weight of 521.58 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione is sourced from PubChem (CID 155362722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).