ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

C29H43N3O3Sn — CID 177430555

IUPACethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cccc2c1C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIInChI=1S/C17H16N3O3.3C4H9.Sn/c1-2-23-17(22)14-15-13-8-5-9-19(13)16(21)11-6-3-4-7-12(11)20(15)10-18-14;3*1-3-4-2;/h3-4,7,10,13H,2,5,8-9H2,1H3;3*1,3-4H2,2H3;/t13-;;;;/m0..../s1
InChIKeySXHKPMKPZAVYGJ-AHJYMZSGSA-N
MW600.39 g/mol
LogP6.40
Rot. Bonds12

About ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (PubChem CID 177430555) has the molecular formula C29H43N3O3Sn and a molecular weight of 600.39 g/mol. Its IUPAC name is ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
PubChem CID177430555
Molecular FormulaC29H43N3O3Sn
Molecular Weight600.39 g/mol
Exact Mass601.23
IUPAC Nameethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cccc2c1C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIInChI=1S/C17H16N3O3.3C4H9.Sn/c1-2-23-17(22)14-15-13-8-5-9-19(13)16(21)11-6-3-4-7-12(11)20(15)10-18-14;3*1-3-4-2;/h3-4,7,10,13H,2,5,8-9H2,1H3;3*1,3-4H2,2H3;/t13-;;;;/m0..../s1
InChIKeySXHKPMKPZAVYGJ-AHJYMZSGSA-N
XLogP6.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.39
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate with MolForge

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Related Compounds

(2-chlorophenyl)methyl (7S)-14-chloro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 54097741
ethyl (7S)-15-methyl-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 54457585
(7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
CID 70548145
ethyl 14-fluoro-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,8,14,16-hexaene-5-carboxylate
CID 20515351
13-chloro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylic acid
CID 21289943
(7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide
CID 71521430
3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 71041653
tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate
CID 160700294
(7S)-14-chloro-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;hydrochloride
CID 70075023
(7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
CID 54450709
(7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide
CID 86753953
ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10023623

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The IUPAC name of ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (CID 177430555) is ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.
What is the SMILES notation for ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The canonical SMILES for ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is CCCC[Sn](CCCC)(CCCC)c1cccc2c1C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2.
What is the InChIKey of ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The InChIKey is SXHKPMKPZAVYGJ-AHJYMZSGSA-N. The full InChI is InChI=1S/C17H16N3O3.3C4H9.Sn/c1-2-23-17(22)14-15-13-8-5-9-19(13)16(21)11-6-3-4-7-12(11)20(15)10-18-14;3*1-3-4-2;/h3-4,7,10,13H,2,5,8-9H2,1H3;3*1,3-4H2,2H3;/t13-;;;;/m0..../s1.
What are the key properties of ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate has a molecular weight of 600.39 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 177430555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).