ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C25H36N2O4 — CID 146507209

IUPACethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCCOC(=O)C12C[C@H](CC(C)CCO)CN(CCc3c1[nH]c1ccc(OC)cc31)C2C
InChIInChI=1S/C25H36N2O4/c1-5-31-24(29)25-14-18(12-16(2)9-11-28)15-27(17(25)3)10-8-20-21-13-19(30-4)6-7-22(21)26-23(20)25/h6-7,13,16-18,26,28H,5,8-12,14-15H2,1-4H3/t16?,17?,18-,25?/m0/s1
InChIKeyQUWYNDPGFXMLQT-ZEEORUNRSA-N
MW428.57 g/mol
LogP3.65
Rot. Bonds7

About ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate

ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 146507209) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

Compound Nameethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID146507209
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Nameethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCCOC(=O)C12C[C@H](CC(C)CCO)CN(CCc3c1[nH]c1ccc(OC)cc31)C2C
InChIInChI=1S/C25H36N2O4/c1-5-31-24(29)25-14-18(12-16(2)9-11-28)15-27(17(25)3)10-8-20-21-13-19(30-4)6-7-22(21)26-23(20)25/h6-7,13,16-18,26,28H,5,8-12,14-15H2,1-4H3/t16?,17?,18-,25?/m0/s1
InChIKeyQUWYNDPGFXMLQT-ZEEORUNRSA-N
XLogP3.65
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate with MolForge

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Related Compounds

ethyl (15S)-6,7-dimethoxy-17-methyl-15-(2-methyl-4-phenylmethoxybutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146507211
ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865074
ethyl (15S)-7-methoxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351527
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 42108608
methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351502
3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol
CID 611941
methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
diethyl (1R)-1-butyl-6-methoxy-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
CID 101391450
2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol
CID 14488051
ethyl 6-methoxy-3-phenyl-1,2,4,9-tetrahydrocarbazole-3-carboxylate
CID 70535381

Frequently Asked Questions

What is the IUPAC name of ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The IUPAC name of ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 146507209) is ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate.
What is the SMILES notation for ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The canonical SMILES for ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CCOC(=O)C12C[C@H](CC(C)CCO)CN(CCc3c1[nH]c1ccc(OC)cc31)C2C.
What is the InChIKey of ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The InChIKey is QUWYNDPGFXMLQT-ZEEORUNRSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-5-31-24(29)25-14-18(12-16(2)9-11-28)15-27(17(25)3)10-8-20-21-13-19(30-4)6-7-22(21)26-23(20)25/h6-7,13,16-18,26,28H,5,8-12,14-15H2,1-4H3/t16?,17?,18-,25?/m0/s1.
What are the key properties of ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (15S)-15-(4-hydroxy-2-methylbutyl)-7-methoxy-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 146507209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).