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Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

C30H36N4O5S — CID 135349493

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2ccc([C@@H]3C[C@H]3C(=O)Nc3ccc4cnccc4c3)cc2)CC1
InChIInChI=1S/C30H36N4O5S/c1-30(2,3)39-29(36)34-14-11-20(12-15-34)18-32-40(37,38)25-8-5-21(6-9-25)26-17-27(26)28(35)33-24-7-4-23-19-31-13-10-22(23)16-24/h4-10,13,16,19-20,26-27,32H,11-12,14-15,17-18H2,1-3H3,(H,33,35)/t26-,27+/m0/s1
InChIKeyJOSDVGJXDQEGNH-RRPNLBNLSA-N
MW564.71 g/mol
LogP4.90
Rot. Bonds7

About Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 135349493) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID135349493
Molecular FormulaC30H36N4O5S
Molecular Weight564.71 g/mol
Exact Mass564.24
IUPAC Nametert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2ccc([C@@H]3C[C@H]3C(=O)Nc3ccc4cnccc4c3)cc2)CC1
InChIInChI=1S/C30H36N4O5S/c1-30(2,3)39-29(36)34-14-11-20(12-15-34)18-32-40(37,38)25-8-5-21(6-9-25)26-17-27(26)28(35)33-24-7-4-23-19-31-13-10-22(23)16-24/h4-10,13,16,19-20,26-27,32H,11-12,14-15,17-18H2,1-3H3,(H,33,35)/t26-,27+/m0/s1
InChIKeyJOSDVGJXDQEGNH-RRPNLBNLSA-N
XLogP4.90
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (CID 135349493) is tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2ccc([C@@H]3C[C@H]3C(=O)Nc3ccc4cnccc4c3)cc2)CC1.
What is the InChIKey of Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is JOSDVGJXDQEGNH-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-30(2,3)39-29(36)34-14-11-20(12-15-34)18-32-40(37,38)25-8-5-21(6-9-25)26-17-27(26)28(35)33-24-7-4-23-19-31-13-10-22(23)16-24/h4-10,13,16,19-20,26-27,32H,11-12,14-15,17-18H2,1-3H3,(H,33,35)/t26-,27+/m0/s1.
What are the key properties of Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 564.71 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135349493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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