N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine

C28H34ClN3O — CID 162670253

IUPACN-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](CNCc2cc3ccccc3nc2Cl)C(C)(C)C1
InChIInChI=1S/C28H34ClN3O/c1-4-14-32-18-26(33-19-21-10-6-5-7-11-21)24(28(2,3)20-32)17-30-16-23-15-22-12-8-9-13-25(22)31-27(23)29/h4-13,15,24,26,30H,1,14,16-20H2,2-3H3/t24-,26-/m1/s1
InChIKeyGHGNXIUBJVZXEV-AOYPEHQESA-N
MW464.05 g/mol
LogP5.71
Rot. Bonds9

About N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine

N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine (PubChem CID 162670253) has the molecular formula C28H34ClN3O and a molecular weight of 464.05 g/mol. Its IUPAC name is N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine
PubChem CID162670253
Molecular FormulaC28H34ClN3O
Molecular Weight464.05 g/mol
Exact Mass463.24
IUPAC NameN-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](CNCc2cc3ccccc3nc2Cl)C(C)(C)C1
InChIInChI=1S/C28H34ClN3O/c1-4-14-32-18-26(33-19-21-10-6-5-7-11-21)24(28(2,3)20-32)17-30-16-23-15-22-12-8-9-13-25(22)31-27(23)29/h4-13,15,24,26,30H,1,14,16-20H2,2-3H3/t24-,26-/m1/s1
InChIKeyGHGNXIUBJVZXEV-AOYPEHQESA-N
XLogP5.71
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine?
The IUPAC name of N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine (CID 162670253) is N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine.
What is the SMILES notation for N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine?
The canonical SMILES for N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine is C=CCN1C[C@@H](OCc2ccccc2)[C@@H](CNCc2cc3ccccc3nc2Cl)C(C)(C)C1.
What is the InChIKey of N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine?
The InChIKey is GHGNXIUBJVZXEV-AOYPEHQESA-N. The full InChI is InChI=1S/C28H34ClN3O/c1-4-14-32-18-26(33-19-21-10-6-5-7-11-21)24(28(2,3)20-32)17-30-16-23-15-22-12-8-9-13-25(22)31-27(23)29/h4-13,15,24,26,30H,1,14,16-20H2,2-3H3/t24-,26-/m1/s1.
What are the key properties of N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine?
N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine has a molecular weight of 464.05 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloroquinolin-3-yl)methyl]-1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]methanamine is sourced from PubChem (CID 162670253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).