4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile

C26H27N3O4Si — CID 15481512

IUPAC4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)CCCC#N
InChIInChI=1S/C26H27N3O4Si/c1-4-26(32)19-13-21-22-17(14-29(21)24(30)18(19)15-33-25(26)31)23(34(2,3)12-8-7-11-27)16-9-5-6-10-20(16)28-22/h5-6,9-10,13,32H,4,7-8,12,14-15H2,1-3H3/t26-/m0/s1
InChIKeyZEVMJAMYZNBJLT-SANMLTNESA-N
MW473.61 g/mol
LogP3.30
Rot. Bonds5

About 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile

4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile (PubChem CID 15481512) has the molecular formula C26H27N3O4Si and a molecular weight of 473.61 g/mol. Its IUPAC name is 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile.

Molecular Properties

Compound Name4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile
PubChem CID15481512
Molecular FormulaC26H27N3O4Si
Molecular Weight473.61 g/mol
Exact Mass473.18
IUPAC Name4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)CCCC#N
InChIInChI=1S/C26H27N3O4Si/c1-4-26(32)19-13-21-22-17(14-29(21)24(30)18(19)15-33-25(26)31)23(34(2,3)12-8-7-11-27)16-9-5-6-10-20(16)28-22/h5-6,9-10,13,32H,4,7-8,12,14-15H2,1-3H3/t26-/m0/s1
InChIKeyZEVMJAMYZNBJLT-SANMLTNESA-N
XLogP3.30
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile with MolForge

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Related Compounds

(19S)-19-ethyl-19-hydroxy-10-triethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15481511
(19S)-10-[dimethyl(prop-2-enyl)silyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 70128903
(19S)-10-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dimethylsilyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 59911713
(19S)-19-ethyl-19-hydroxy-10-propanoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15406058
(19S)-10-benzyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 13192383
(19S)-19-ethyl-19-hydroxy-10-(trimethylsilylmethylsulfanyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 57228740
(19S)-19-ethyl-19-hydroxy-10-[2-[3-hydroxypropyl(dimethyl)silyl]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 25260613
(19S)-19-ethyl-19-hydroxy-10-(5-hydroxypentyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 53378522
(19S)-19-ethyl-19-hydroxy-10-(1,1,2,2-tetradeuterio-2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 66575688
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15916820
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 171408325
10-(2,2-dibromoethenyl)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10697544

Frequently Asked Questions

What is the IUPAC name of 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile?
The IUPAC name of 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile (CID 15481512) is 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile.
What is the SMILES notation for 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile?
The canonical SMILES for 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)CCCC#N.
What is the InChIKey of 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile?
The InChIKey is ZEVMJAMYZNBJLT-SANMLTNESA-N. The full InChI is InChI=1S/C26H27N3O4Si/c1-4-26(32)19-13-21-22-17(14-29(21)24(30)18(19)15-33-25(26)31)23(34(2,3)12-8-7-11-27)16-9-5-6-10-20(16)28-22/h5-6,9-10,13,32H,4,7-8,12,14-15H2,1-3H3/t26-/m0/s1.
What are the key properties of 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile?
4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile has a molecular weight of 473.61 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]-dimethylsilyl]butanenitrile is sourced from PubChem (CID 15481512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).