tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C18H23ClN4O2S — CID 171043568

IUPACtert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(Nc3nnc(Cl)c4ccsc34)C[C@H]2C1
InChIInChI=1S/C18H23ClN4O2S/c1-18(2,3)25-17(24)23-8-10-6-12(7-11(10)9-23)20-16-14-13(4-5-26-14)15(19)21-22-16/h4-5,10-12H,6-9H2,1-3H3,(H,20,22)/t10-,11+,12?
InChIKeyHNZWOCUJHMQCER-FOSCPWQOSA-N
MW394.93 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 171043568) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID171043568
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Nametert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(Nc3nnc(Cl)c4ccsc34)C[C@H]2C1
InChIInChI=1S/C18H23ClN4O2S/c1-18(2,3)25-17(24)23-8-10-6-12(7-11(10)9-23)20-16-14-13(4-5-26-14)15(19)21-22-16/h4-5,10-12H,6-9H2,1-3H3,(H,20,22)/t10-,11+,12?
InChIKeyHNZWOCUJHMQCER-FOSCPWQOSA-N
XLogP4.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aR)-5-[[6-chloro-4-methyl-5-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175884045
tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
tert-butyl 5-(1,3-thiazol-2-ylmethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 126818908
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3aR,6aS)-5-acetamido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 58147613
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl (3aS,6aR)-5-[(5-iodopyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511261
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 169230328
tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511275
tert-butyl (3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 166595222

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 171043568) is tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(Nc3nnc(Cl)c4ccsc34)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is HNZWOCUJHMQCER-FOSCPWQOSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-18(2,3)25-17(24)23-8-10-6-12(7-11(10)9-23)20-16-14-13(4-5-26-14)15(19)21-22-16/h4-5,10-12H,6-9H2,1-3H3,(H,20,22)/t10-,11+,12?.
What are the key properties of tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 394.93 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 171043568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).