3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

C37H36N2O7 — CID 162793648

IUPAC3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
SMILESCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(CCCCC31)OC2CCc1cc(N)nc2c1ccc1ccccc12
InChIInChI=1S/C37H36N2O7/c1-19-16-25(40)31-26(43-19)18-27-30(33(31)41)24-10-6-7-15-37(35(42)44-34(24)36(2,3)45-27)28(46-37)14-12-21-17-29(38)39-32-22-9-5-4-8-20(22)11-13-23(21)32/h4-5,8-9,11,13,16-18,24,28,34,41H,6-7,10,12,14-15H2,1-3H3,(H2,38,39)
InChIKeyMFSYZAHBKDPSEE-UHFFFAOYSA-N
MW620.70 g/mol
LogP6.60
Rot. Bonds3

About 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (PubChem CID 162793648) has the molecular formula C37H36N2O7 and a molecular weight of 620.70 g/mol. Its IUPAC name is 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.

Molecular Properties

Compound Name3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
PubChem CID162793648
Molecular FormulaC37H36N2O7
Molecular Weight620.70 g/mol
Exact Mass620.25
IUPAC Name3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
SMILESCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(CCCCC31)OC2CCc1cc(N)nc2c1ccc1ccccc12
InChIInChI=1S/C37H36N2O7/c1-19-16-25(40)31-26(43-19)18-27-30(33(31)41)24-10-6-7-15-37(35(42)44-34(24)36(2,3)45-27)28(46-37)14-12-21-17-29(38)39-32-22-9-5-4-8-20(22)11-13-23(21)32/h4-5,8-9,11,13,16-18,24,28,34,41H,6-7,10,12,14-15H2,1-3H3,(H2,38,39)
InChIKeyMFSYZAHBKDPSEE-UHFFFAOYSA-N
XLogP6.60
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione with MolForge

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Related Compounds

10-(2-(Dimethylamino)quinolin-3-yl)-5-hydroxy-2-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 75491457
(10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488145
(10R)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488146
(10R)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125427724
(10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125427725
10-(2-(Dimethylamino)quinolin-3-yl)-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 129894862
(2S,3'R,7S,10R)-3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 162793649
6,36-Diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione
CID 162795304
(13S,26R,29R,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione
CID 162795305
(13S,26R,29S,31R)-6,36-diamino-23-hydroxy-13,19,29-trimethylspiro[14,18,27,30-tetraoxa-9,10-dithia-5,37-diazaheptacyclo[32.3.1.02,7.013,26.015,24.017,22.029,31]octatriaconta-1(37),2(7),3,5,15(24),16,19,22,34(38),35-decaene-8,1'-cyclohexane]-21,28-dione
CID 162795306
3'-[2-[2-Amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 162795671
(2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 162795672

Frequently Asked Questions

What is the IUPAC name of 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
The IUPAC name of 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (CID 162793648) is 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.
What is the SMILES notation for 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
The canonical SMILES for 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(CCCCC31)OC2CCc1cc(N)nc2c1ccc1ccccc12.
What is the InChIKey of 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
The InChIKey is MFSYZAHBKDPSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O7/c1-19-16-25(40)31-26(43-19)18-27-30(33(31)41)24-10-6-7-15-37(35(42)44-34(24)36(2,3)45-27)28(46-37)14-12-21-17-29(38)39-32-22-9-5-4-8-20(22)11-13-23(21)32/h4-5,8-9,11,13,16-18,24,28,34,41H,6-7,10,12,14-15H2,1-3H3,(H2,38,39).
What are the key properties of 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione has a molecular weight of 620.70 g/mol, XLogP of 6.60, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is sourced from PubChem (CID 162793648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).