tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C30H34N4O3S — CID 10186774

IUPACtert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)Nc2nc3ccccc3s2)Cc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1
InChIInChI=1S/C30H34N4O3S/c1-30(2,3)37-29(36)34-23(27(35)33-28-32-22-15-9-10-16-24(22)38-28)17-20-19-13-7-8-14-21(19)31-25(20)26(34)18-11-5-4-6-12-18/h7-10,13-16,18,23,26,31H,4-6,11-12,17H2,1-3H3,(H,32,33,35)/t23-,26+/m1/s1
InChIKeyVNKUMUIIDDUERU-BVAGGSTKSA-N
MW530.69 g/mol
LogP7.20
Rot. Bonds3

About tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 10186774) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID10186774
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Nametert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)Nc2nc3ccccc3s2)Cc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1
InChIInChI=1S/C30H34N4O3S/c1-30(2,3)37-29(36)34-23(27(35)33-28-32-22-15-9-10-16-24(22)38-28)17-20-19-13-7-8-14-21(19)31-25(20)26(34)18-11-5-4-6-12-18/h7-10,13-16,18,23,26,31H,4-6,11-12,17H2,1-3H3,(H,32,33,35)/t23-,26+/m1/s1
InChIKeyVNKUMUIIDDUERU-BVAGGSTKSA-N
XLogP7.20
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 10186774) is tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C(=O)Nc2nc3ccccc3s2)Cc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1.
What is the InChIKey of tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is VNKUMUIIDDUERU-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-30(2,3)37-29(36)34-23(27(35)33-28-32-22-15-9-10-16-24(22)38-28)17-20-19-13-7-8-14-21(19)31-25(20)26(34)18-11-5-4-6-12-18/h7-10,13-16,18,23,26,31H,4-6,11-12,17H2,1-3H3,(H,32,33,35)/t23-,26+/m1/s1.
What are the key properties of tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 530.69 g/mol, XLogP of 7.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 10186774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).