cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide

C34H36N4O4 — CID 44580805

IUPACcis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)[C@@]2(Cc3ccc(OCc4cc(-c5ccccc5)nc5ccccc45)cc3)C[C@@H]2C(=O)NO)C1
InChIInChI=1S/C34H36N4O4/c1-37(2)26-16-17-38(21-26)33(40)34(20-29(34)32(39)36-41)19-23-12-14-27(15-13-23)42-22-25-18-31(24-8-4-3-5-9-24)35-30-11-7-6-10-28(25)30/h3-15,18,26,29,41H,16-17,19-22H2,1-2H3,(H,36,39)/t26-,29+,34-/m0/s1
InChIKeyQOTFFMOJDUMNES-SSADEFIASA-N
MW564.69 g/mol
LogP4.70
Rot. Bonds9

About cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 44580805) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID44580805
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Namecis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)[C@@]2(Cc3ccc(OCc4cc(-c5ccccc5)nc5ccccc45)cc3)C[C@@H]2C(=O)NO)C1
InChIInChI=1S/C34H36N4O4/c1-37(2)26-16-17-38(21-26)33(40)34(20-29(34)32(39)36-41)19-23-12-14-27(15-13-23)42-22-25-18-31(24-8-4-3-5-9-24)35-30-11-7-6-10-28(25)30/h3-15,18,26,29,41H,16-17,19-22H2,1-2H3,(H,36,39)/t26-,29+,34-/m0/s1
InChIKeyQOTFFMOJDUMNES-SSADEFIASA-N
XLogP4.70
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide (CID 44580805) is cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide is CN(C)[C@H]1CCN(C(=O)[C@@]2(Cc3ccc(OCc4cc(-c5ccccc5)nc5ccccc45)cc3)C[C@@H]2C(=O)NO)C1.
What is the InChIKey of cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is QOTFFMOJDUMNES-SSADEFIASA-N. The full InChI is InChI=1S/C34H36N4O4/c1-37(2)26-16-17-38(21-26)33(40)34(20-29(34)32(39)36-41)19-23-12-14-27(15-13-23)42-22-25-18-31(24-8-4-3-5-9-24)35-30-11-7-6-10-28(25)30/h3-15,18,26,29,41H,16-17,19-22H2,1-2H3,(H,36,39)/t26-,29+,34-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-N-hydroxy-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 44580805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).