trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C21H18ClN3O — CID 6890353

IUPACtrans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCc1ccc2nc(Cl)c(/C=N/NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc2c1
InChIInChI=1S/C21H18ClN3O/c1-13-7-8-19-15(9-13)10-16(20(22)24-19)12-23-25-21(26)18-11-17(18)14-5-3-2-4-6-14/h2-10,12,17-18H,11H2,1H3,(H,25,26)/b23-12+/t17-,18+/m1/s1
InChIKeyWBABBODUVSMYOZ-ZRNXJCNUSA-N
MW363.85 g/mol
LogP4.45
Rot. Bonds4

About trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 6890353) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID6890353
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Nametrans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCc1ccc2nc(Cl)c(/C=N/NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc2c1
InChIInChI=1S/C21H18ClN3O/c1-13-7-8-19-15(9-13)10-16(20(22)24-19)12-23-25-21(26)18-11-17(18)14-5-3-2-4-6-14/h2-10,12,17-18H,11H2,1H3,(H,25,26)/b23-12+/t17-,18+/m1/s1
InChIKeyWBABBODUVSMYOZ-ZRNXJCNUSA-N
XLogP4.45
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 6890353) is trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is Cc1ccc2nc(Cl)c(/C=N/NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc2c1.
What is the InChIKey of trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is WBABBODUVSMYOZ-ZRNXJCNUSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-13-7-8-19-15(9-13)10-16(20(22)24-19)12-23-25-21(26)18-11-17(18)14-5-3-2-4-6-14/h2-10,12,17-18H,11H2,1H3,(H,25,26)/b23-12+/t17-,18+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 6890353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).