13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C21H27N5O2Si — CID 58365043

IUPAC13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2c(N3CC[C@H](O)C3)ccnc21
InChIInChI=1S/C21H27N5O2Si/c1-29(2,3)9-8-28-14-26-19-12-24-15(11-22)10-17(19)20-18(4-6-23-21(20)26)25-7-5-16(27)13-25/h4,6,10,12,16,27H,5,7-9,13-14H2,1-3H3/t16-/m0/s1
InChIKeyPRDHWWYWEKCQBJ-INIZCTEOSA-N
MW409.57 g/mol
LogP3.34
Rot. Bonds6

About 13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 58365043) has the molecular formula C21H27N5O2Si and a molecular weight of 409.57 g/mol. Its IUPAC name is 13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

Compound Name13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID58365043
Molecular FormulaC21H27N5O2Si
Molecular Weight409.57 g/mol
Exact Mass409.19
IUPAC Name13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2c(N3CC[C@H](O)C3)ccnc21
InChIInChI=1S/C21H27N5O2Si/c1-29(2,3)9-8-28-14-26-19-12-24-15(11-22)10-17(19)20-18(4-6-23-21(20)26)25-7-5-16(27)13-25/h4,6,10,12,16,27H,5,7-9,13-14H2,1-3H3/t16-/m0/s1
InChIKeyPRDHWWYWEKCQBJ-INIZCTEOSA-N
XLogP3.34
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The IUPAC name of 13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 58365043) is 13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.
What is the SMILES notation for 13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The canonical SMILES for 13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is C[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2c(N3CC[C@H](O)C3)ccnc21.
What is the InChIKey of 13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is PRDHWWYWEKCQBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O2Si/c1-29(2,3)9-8-28-14-26-19-12-24-15(11-22)10-17(19)20-18(4-6-23-21(20)26)25-7-5-16(27)13-25/h4,6,10,12,16,27H,5,7-9,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 409.57 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(3S)-3-hydroxypyrrolidin-1-yl]-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 58365043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).