propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate

C28H32N4O6 — CID 22956934

IUPACpropan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C28H32N4O6/c1-17(2)38-28(35)32-13-12-23(24(15-32)27(34)31-36)26(33)30-20-8-10-21(11-9-20)37-16-19-14-18(3)29-25-7-5-4-6-22(19)25/h4-11,14,17,23-24,36H,12-13,15-16H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1
InChIKeyKVBHIVSGXGLJKE-ZEQRLZLVSA-N
MW520.59 g/mol
LogP4.05
Rot. Bonds7

About propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate

propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 22956934) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID22956934
Molecular FormulaC28H32N4O6
Molecular Weight520.59 g/mol
Exact Mass520.23
IUPAC Namepropan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C28H32N4O6/c1-17(2)38-28(35)32-13-12-23(24(15-32)27(34)31-36)26(33)30-20-8-10-21(11-9-20)37-16-19-14-18(3)29-25-7-5-4-6-22(19)25/h4-11,14,17,23-24,36H,12-13,15-16H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1
InChIKeyKVBHIVSGXGLJKE-ZEQRLZLVSA-N
XLogP4.05
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate (CID 22956934) is propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate is Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)OC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.
What is the InChIKey of propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is KVBHIVSGXGLJKE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-17(2)38-28(35)32-13-12-23(24(15-32)27(34)31-36)26(33)30-20-8-10-21(11-9-20)37-16-19-14-18(3)29-25-7-5-4-6-22(19)25/h4-11,14,17,23-24,36H,12-13,15-16H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1.
What are the key properties of propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 22956934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).