tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate

C29H41FN6O3Si — CID 58364941

IUPACtert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCF)[C@H]1CCN(c2ccnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)C1
InChIInChI=1S/C29H41FN6O3Si/c1-29(2,3)39-28(37)35(12-7-10-30)22-9-13-34(19-22)24-8-11-32-27-26(24)23-16-21(17-31)33-18-25(23)36(27)20-38-14-15-40(4,5)6/h8,11,16,18,22H,7,9-10,12-15,19-20H2,1-6H3/t22-/m0/s1
InChIKeyHJIZHMXQSYEJOO-QFIPXVFZSA-N
MW568.77 g/mol
LogP5.94
Rot. Bonds10

About tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate (PubChem CID 58364941) has the molecular formula C29H41FN6O3Si and a molecular weight of 568.77 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate
PubChem CID58364941
Molecular FormulaC29H41FN6O3Si
Molecular Weight568.77 g/mol
Exact Mass568.30
IUPAC Nametert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCF)[C@H]1CCN(c2ccnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)C1
InChIInChI=1S/C29H41FN6O3Si/c1-29(2,3)39-28(37)35(12-7-10-30)22-9-13-34(19-22)24-8-11-32-27-26(24)23-16-21(17-31)33-18-25(23)36(27)20-38-14-15-40(4,5)6/h8,11,16,18,22H,7,9-10,12-15,19-20H2,1-6H3/t22-/m0/s1
InChIKeyHJIZHMXQSYEJOO-QFIPXVFZSA-N
XLogP5.94
TPSA96.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate with MolForge

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Related Compounds

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
13-piperidin-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 58365210
tert-butyl (2S)-2-[2-[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 58365023
[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl] N-ethyl-N-pyrrolidin-3-ylcarbamate
CID 67248963
13-chloro-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 58266668
tert-butyl N-methyl-N-[(3S)-1-[3-pyrazin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 165156458
tert-butyl N-methyl-N-[(3S)-1-[3-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 165156475
tert-butyl 4-[9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-6-yl]piperazine-1-carboxylate
CID 170545867
tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate
CID 67131639
tert-butyl 4-[4-chloro-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90420501
O-[8-[[4-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate
CID 58266558
tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate
CID 22228155

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate (CID 58364941) is tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate is CC(C)(C)OC(=O)N(CCCF)[C@H]1CCN(c2ccnc3c2c2cc(C#N)ncc2n3COCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate?
The InChIKey is HJIZHMXQSYEJOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H41FN6O3Si/c1-29(2,3)39-28(37)35(12-7-10-30)22-9-13-34(19-22)24-8-11-32-27-26(24)23-16-21(17-31)33-18-25(23)36(27)20-38-14-15-40(4,5)6/h8,11,16,18,22H,7,9-10,12-15,19-20H2,1-6H3/t22-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate?
tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate has a molecular weight of 568.77 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[4-cyano-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]pyrrolidin-3-yl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 58364941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).