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

C33H33N3O5 — CID 44580802

IUPACcis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
SMILESO=C(NO)[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C33H33N3O5/c37-20-25-9-6-16-36(25)32(39)33(19-28(33)31(38)35-40)18-22-12-14-26(15-13-22)41-21-24-17-30(23-7-2-1-3-8-23)34-29-11-5-4-10-27(24)29/h1-5,7-8,10-15,17,25,28,37,40H,6,9,16,18-21H2,(H,35,38)/t25-,28+,33-/m0/s1
InChIKeyPHCNKOHEKZYJCZ-OYRZRQNVSA-N
MW551.64 g/mol
LogP4.52
Rot. Bonds9

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

cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 44580802) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID44580802
Molecular FormulaC33H33N3O5
Molecular Weight551.64 g/mol
Exact Mass551.24
IUPAC Namecis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
SMILESO=C(NO)[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C33H33N3O5/c37-20-25-9-6-16-36(25)32(39)33(19-28(33)31(38)35-40)18-22-12-14-26(15-13-22)41-21-24-17-30(23-7-2-1-3-8-23)34-29-11-5-4-10-27(24)29/h1-5,7-8,10-15,17,25,28,37,40H,6,9,16,18-21H2,(H,35,38)/t25-,28+,33-/m0/s1
InChIKeyPHCNKOHEKZYJCZ-OYRZRQNVSA-N
XLogP4.52
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.52
H-Bond Donors ≤ 53
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)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide (CID 44580802) is cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide is O=C(NO)[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is PHCNKOHEKZYJCZ-OYRZRQNVSA-N. The full InChI is InChI=1S/C33H33N3O5/c37-20-25-9-6-16-36(25)32(39)33(19-28(33)31(38)35-40)18-22-12-14-26(15-13-22)41-21-24-17-30(23-7-2-1-3-8-23)34-29-11-5-4-10-27(24)29/h1-5,7-8,10-15,17,25,28,37,40H,6,9,16,18-21H2,(H,35,38)/t25-,28+,33-/m0/s1.
What are the key properties of cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 44580802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).