(12Z)-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-9,16-dione

C30H30N8O3 — CID 146338172

IUPAC(12Z)-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-9,16-dione
SMILESCN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCO4)C(=O)CC/C=C\C5)ccc2C2(CC2)C1
InChIInChI=1S/C30H30N8O3/c1-35-17-19-15-20(6-7-22(19)30(18-35)10-11-30)32-29-31-16-21-26(34-29)38-24-9-8-23-27(33-24)36(13-14-41-23)25(39)5-3-2-4-12-37(38)28(21)40/h2,4,6-9,15-16H,3,5,10-14,17-18H2,1H3,(H,31,32,34)/b4-2-
InChIKeyTTZMSMCWIZUPQD-RQOWECAXSA-N
MW550.62 g/mol
LogP3.27
Rot. Bonds2

About (12Z)-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-9,16-dione

(12Z)-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-9,16-dione (PubChem CID 146338172) has the molecular formula C30H30N8O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is (12Z)-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-9,16-dione.

Molecular Properties

Compound Name(12Z)-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-9,16-dione
PubChem CID146338172
Molecular FormulaC30H30N8O3
Molecular Weight550.62 g/mol
Exact Mass550.24
IUPAC Name(12Z)-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-9,16-dione
SMILESCN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCO4)C(=O)CC/C=C\C5)ccc2C2(CC2)C1
InChIInChI=1S/C30H30N8O3/c1-35-17-19-15-20(6-7-22(19)30(18-35)10-11-30)32-29-31-16-21-26(34-29)38-24-9-8-23-27(33-24)36(13-14-41-23)25(39)5-3-2-4-12-37(38)28(21)40/h2,4,6-9,15-16H,3,5,10-14,17-18H2,1H3,(H,31,32,34)/b4-2-
InChIKeyTTZMSMCWIZUPQD-RQOWECAXSA-N
XLogP3.27
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (12Z)-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-9,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-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-9,16-dione?
The IUPAC name of (12Z)-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-9,16-dione (CID 146338172) is (12Z)-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-9,16-dione.
What is the SMILES notation for (12Z)-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-9,16-dione?
The canonical SMILES for (12Z)-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-9,16-dione is CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCO4)C(=O)CC/C=C\C5)ccc2C2(CC2)C1.
What is the InChIKey of (12Z)-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-9,16-dione?
The InChIKey is TTZMSMCWIZUPQD-RQOWECAXSA-N. The full InChI is InChI=1S/C30H30N8O3/c1-35-17-19-15-20(6-7-22(19)30(18-35)10-11-30)32-29-31-16-21-26(34-29)38-24-9-8-23-27(33-24)36(13-14-41-23)25(39)5-3-2-4-12-37(38)28(21)40/h2,4,6-9,15-16H,3,5,10-14,17-18H2,1H3,(H,31,32,34)/b4-2-.
What are the key properties of (12Z)-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-9,16-dione?
(12Z)-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-9,16-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 (12Z)-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-9,16-dione is sourced from PubChem (CID 146338172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).