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

C29H32N4O7 — CID 22956920

IUPAC[(3S)-oxolan-3-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)O[C@H]4CCOC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C29H32N4O7/c1-18-14-19(23-4-2-3-5-26(23)30-18)16-39-21-8-6-20(7-9-21)31-27(34)24-10-12-33(15-25(24)28(35)32-37)29(36)40-22-11-13-38-17-22/h2-9,14,22,24-25,37H,10-13,15-17H2,1H3,(H,31,34)(H,32,35)/t22-,24-,25-/m0/s1
InChIKeyNZBBVQQMKMZNQA-HVCNVCAESA-N
MW548.60 g/mol
LogP3.43
Rot. Bonds7

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

[(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 22956920) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID22956920
Molecular FormulaC29H32N4O7
Molecular Weight548.60 g/mol
Exact Mass548.23
IUPAC Name[(3S)-oxolan-3-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)O[C@H]4CCOC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C29H32N4O7/c1-18-14-19(23-4-2-3-5-26(23)30-18)16-39-21-8-6-20(7-9-21)31-27(34)24-10-12-33(15-25(24)28(35)32-37)29(36)40-22-11-13-38-17-22/h2-9,14,22,24-25,37H,10-13,15-17H2,1H3,(H,31,34)(H,32,35)/t22-,24-,25-/m0/s1
InChIKeyNZBBVQQMKMZNQA-HVCNVCAESA-N
XLogP3.43
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate (CID 22956920) is [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-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)O[C@H]4CCOC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.
What is the InChIKey of [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is NZBBVQQMKMZNQA-HVCNVCAESA-N. The full InChI is InChI=1S/C29H32N4O7/c1-18-14-19(23-4-2-3-5-26(23)30-18)16-39-21-8-6-20(7-9-21)31-27(34)24-10-12-33(15-25(24)28(35)32-37)29(36)40-22-11-13-38-17-22/h2-9,14,22,24-25,37H,10-13,15-17H2,1H3,(H,31,34)(H,32,35)/t22-,24-,25-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
[(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 548.60 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] (3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 22956920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).