cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

C26H28N4O5S — CID 57410316

IUPACcyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCC2CC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C26H28N4O5S/c1-18-16-29(26(32)35-17-19-7-8-19)14-15-30(18)25(31)21-9-11-22(12-10-21)28-36(33,34)23-6-2-4-20-5-3-13-27-24(20)23/h2-6,9-13,18-19,28H,7-8,14-17H2,1H3/t18-/m1/s1
InChIKeyAHCRMJJDLRPUPQ-GOSISDBHSA-N
MW508.60 g/mol
LogP3.73
Rot. Bonds6

About cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 57410316) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID57410316
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC Namecyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCC2CC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C26H28N4O5S/c1-18-16-29(26(32)35-17-19-7-8-19)14-15-30(18)25(31)21-9-11-22(12-10-21)28-36(33,34)23-6-2-4-20-5-3-13-27-24(20)23/h2-6,9-13,18-19,28H,7-8,14-17H2,1H3/t18-/m1/s1
InChIKeyAHCRMJJDLRPUPQ-GOSISDBHSA-N
XLogP3.73
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (CID 57410316) is cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCC2CC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is AHCRMJJDLRPUPQ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-18-16-29(26(32)35-17-19-7-8-19)14-15-30(18)25(31)21-9-11-22(12-10-21)28-36(33,34)23-6-2-4-20-5-3-13-27-24(20)23/h2-6,9-13,18-19,28H,7-8,14-17H2,1H3/t18-/m1/s1.
What are the key properties of cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 57410316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).