(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid

C31H41FN8O3Si — CID 67233900

IUPAC(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1C(=O)O
InChIInChI=1S/C31H41FN8O3Si/c1-31(2,3)44(4,5)43-19-22-18-38(14-15-39(22)30(41)42)21-10-11-25(34-16-21)36-29-35-17-24-23-12-13-33-27(32)26(23)40(28(24)37-29)20-8-6-7-9-20/h10-13,16-17,20,22H,6-9,14-15,18-19H2,1-5H3,(H,41,42)(H,34,35,36,37)/t22-/m1/s1
InChIKeyQYJOKLMRUQDLSK-JOCHJYFZSA-N
MW620.81 g/mol
LogP6.56
Rot. Bonds7

About (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid

(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 67233900) has the molecular formula C31H41FN8O3Si and a molecular weight of 620.81 g/mol. Its IUPAC name is (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid
PubChem CID67233900
Molecular FormulaC31H41FN8O3Si
Molecular Weight620.81 g/mol
Exact Mass620.31
IUPAC Name(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1C(=O)O
InChIInChI=1S/C31H41FN8O3Si/c1-31(2,3)44(4,5)43-19-22-18-38(14-15-39(22)30(41)42)21-10-11-25(34-16-21)36-29-35-17-24-23-12-13-33-27(32)26(23)40(28(24)37-29)20-8-6-7-9-20/h10-13,16-17,20,22H,6-9,14-15,18-19H2,1-5H3,(H,41,42)(H,34,35,36,37)/t22-/m1/s1
InChIKeyQYJOKLMRUQDLSK-JOCHJYFZSA-N
XLogP6.56
TPSA121.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid (CID 67233900) is (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OC[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1C(=O)O.
What is the InChIKey of (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is QYJOKLMRUQDLSK-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H41FN8O3Si/c1-31(2,3)44(4,5)43-19-22-18-38(14-15-39(22)30(41)42)21-10-11-25(34-16-21)36-29-35-17-24-23-12-13-33-27(32)26(23)40(28(24)37-29)20-8-6-7-9-20/h10-13,16-17,20,22H,6-9,14-15,18-19H2,1-5H3,(H,41,42)(H,34,35,36,37)/t22-/m1/s1.
What are the key properties of (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid?
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 620.81 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67233900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).