N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C29H38FN7OSi — CID 58299699

IUPACN-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C1
InChIInChI=1S/C29H38FN7OSi/c1-29(2,3)39(4,5)38-21-13-15-36(18-21)20-10-11-24(32-16-20)34-28-33-17-23-22-12-14-31-26(30)25(22)37(27(23)35-28)19-8-6-7-9-19/h10-12,14,16-17,19,21H,6-9,13,15,18H2,1-5H3,(H,32,33,34,35)/t21-/m1/s1
InChIKeyWIYGGWMDWRWJJN-OAQYLSRUSA-N
MW547.76 g/mol
LogP6.97
Rot. Bonds6

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

N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299699) has the molecular formula C29H38FN7OSi and a molecular weight of 547.76 g/mol. Its IUPAC name is N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299699
Molecular FormulaC29H38FN7OSi
Molecular Weight547.76 g/mol
Exact Mass547.29
IUPAC NameN-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C1
InChIInChI=1S/C29H38FN7OSi/c1-29(2,3)39(4,5)38-21-13-15-36(18-21)20-10-11-24(32-16-20)34-28-33-17-23-22-12-14-31-26(30)25(22)37(27(23)35-28)19-8-6-7-9-19/h10-12,14,16-17,19,21H,6-9,13,15,18H2,1-5H3,(H,32,33,34,35)/t21-/m1/s1
InChIKeyWIYGGWMDWRWJJN-OAQYLSRUSA-N
XLogP6.97
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299699) is N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC(C)(C)[Si](C)(C)O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C1.
What is the InChIKey of N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is WIYGGWMDWRWJJN-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H38FN7OSi/c1-29(2,3)39(4,5)38-21-13-15-36(18-21)20-10-11-24(32-16-20)34-28-33-17-23-22-12-14-31-26(30)25(22)37(27(23)35-28)19-8-6-7-9-19/h10-12,14,16-17,19,21H,6-9,13,15,18H2,1-5H3,(H,32,33,34,35)/t21-/m1/s1.
What are the key properties of N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 547.76 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).