tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate

C24H32ClN3O4 — CID 132539762

IUPACtert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C2CCCCC2)C=C2OCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O4/c1-24(2,3)32-23(30)28-20(16-7-5-4-6-8-16)15-21-19(13-14-31-21)27(28)22(29)26-18-11-9-17(25)10-12-18/h9-12,15-16,19-20H,4-8,13-14H2,1-3H3,(H,26,29)/t19-,20-/m1/s1
InChIKeyAQCXAYYUUSFISA-WOJBJXKFSA-N
MW461.99 g/mol
LogP5.96
Rot. Bonds2

About tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate

tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate (PubChem CID 132539762) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate
PubChem CID132539762
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC Nametert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C2CCCCC2)C=C2OCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O4/c1-24(2,3)32-23(30)28-20(16-7-5-4-6-8-16)15-21-19(13-14-31-21)27(28)22(29)26-18-11-9-17(25)10-12-18/h9-12,15-16,19-20H,4-8,13-14H2,1-3H3,(H,26,29)/t19-,20-/m1/s1
InChIKeyAQCXAYYUUSFISA-WOJBJXKFSA-N
XLogP5.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (6S,9R)-8-[(4-chlorophenyl)carbamoyl]-4,11-dioxa-7,8-diazatricyclo[7.3.0.02,6]dodec-1-ene-7-carboxylate
CID 71601275
tert-butyl (3S,6R)-2-[(4-chlorophenyl)carbamoyl]-3,6-dimethyl-3,6-dihydropyridazine-1-carboxylate
CID 102108758
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 70922687
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92894228
(2S)-N-(4-chlorophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92894227
methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467
tert-butyl 4-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 70922412
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate?
The IUPAC name of tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate (CID 132539762) is tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C2CCCCC2)C=C2OCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate?
The InChIKey is AQCXAYYUUSFISA-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H32ClN3O4/c1-24(2,3)32-23(30)28-20(16-7-5-4-6-8-16)15-21-19(13-14-31-21)27(28)22(29)26-18-11-9-17(25)10-12-18/h9-12,15-16,19-20H,4-8,13-14H2,1-3H3,(H,26,29)/t19-,20-/m1/s1.
What are the key properties of tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate?
tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate has a molecular weight of 461.99 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,7aR)-1-[(4-chlorophenyl)carbamoyl]-3-cyclohexyl-3,6,7,7a-tetrahydrofuro[3,2-c]pyridazine-2-carboxylate is sourced from PubChem (CID 132539762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).