(3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol

C22H25N7OS — CID 58299825

IUPAC(3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2csc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)n2)C1
InChIInChI=1S/C22H25N7OS/c30-16-6-8-28(12-16)11-14-13-31-22(25-14)27-21-24-9-18-17-5-7-23-10-19(17)29(20(18)26-21)15-3-1-2-4-15/h5,7,9-10,13,15-16,30H,1-4,6,8,11-12H2,(H,24,25,26,27)/t16-/m0/s1
InChIKeyQKWGQKPKINEBOT-INIZCTEOSA-N
MW435.56 g/mol
LogP3.86
Rot. Bonds5

About (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 58299825) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID58299825
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name(3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2csc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)n2)C1
InChIInChI=1S/C22H25N7OS/c30-16-6-8-28(12-16)11-14-13-31-22(25-14)27-21-24-9-18-17-5-7-23-10-19(17)29(20(18)26-21)15-3-1-2-4-15/h5,7,9-10,13,15-16,30H,1-4,6,8,11-12H2,(H,24,25,26,27)/t16-/m0/s1
InChIKeyQKWGQKPKINEBOT-INIZCTEOSA-N
XLogP3.86
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

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CID 141758964
CID 141758964
CID 44133067
CID 44133067
CID 58299573
CID 58299573
CID 58299703
CID 58299703
CID 58299934
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CID 58299957
CID 58299957
CID 58300028
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CID 58300047
CID 58300047

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol (CID 58299825) is (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol is O[C@H]1CCN(Cc2csc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)n2)C1.
What is the InChIKey of (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is QKWGQKPKINEBOT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N7OS/c30-16-6-8-28(12-16)11-14-13-31-22(25-14)27-21-24-9-18-17-5-7-23-10-19(17)29(20(18)26-21)15-3-1-2-4-15/h5,7,9-10,13,15-16,30H,1-4,6,8,11-12H2,(H,24,25,26,27)/t16-/m0/s1.
What are the key properties of (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 435.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 58299825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).