(12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one

C31H33N7O2 — CID 166970409

About (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one

(12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one (PubChem CID 166970409) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one.

Molecular Properties

• Compound Name: (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one
• PubChem CID: 166970409
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one
• SMILES: CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(c3)N(CCC/C=C\C5)C(O)C4)ccc2C2(CC2)C1
• InChI: InChI=1S/C31H33N7O2/c1-35-18-21-14-22(7-9-25(21)31(19-35)10-11-31)33-30-32-17-24-28(34-30)38-23-8-6-20-15-27(39)36(26(20)16-23)12-4-2-3-5-13-37(38)29(24)40/h3,5-9,14,16-17,27,39H,2,4,10-13,15,18-19H2,1H3,(H,32,33,34)/b5-3-
• InChIKey: QVYVFAXAWGTMSA-HYXAFXHYSA-N
• XLogP: 3.83
• TPSA: 91.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one?

The IUPAC name of (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one (CID 166970409) is (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one.

What is the SMILES notation for (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one?

The canonical SMILES for (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one is CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(c3)N(CCC/C=C\C5)C(O)C4)ccc2C2(CC2)C1.

What is the InChIKey of (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one?

The InChIKey is QVYVFAXAWGTMSA-HYXAFXHYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-35-18-21-14-22(7-9-25(21)31(19-35)10-11-31)33-30-32-17-24-28(34-30)38-23-8-6-20-15-27(39)36(26(20)16-23)12-4-2-3-5-13-37(38)29(24)40/h3,5-9,14,16-17,27,39H,2,4,10-13,15,18-19H2,1H3,(H,32,33,34)/b5-3-.

What are the key properties of (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one?

(12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one has a molecular weight of 535.65 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one is sourced from PubChem (CID 166970409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).