(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine

C29H25BrN2O — CID 139236694

IUPAC(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](N[C@@H](C)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C29H25BrN2O/c1-19(24-14-8-12-20-9-6-7-13-25(20)24)31-28(21-10-4-3-5-11-21)26-18-22-17-23(30)15-16-27(22)32-29(26)33-2/h3-19,28,31H,1-2H3/t19-,28-/m0/s1
InChIKeyVXTUQNRWFJKBQY-VKGTZQKMSA-N
MW497.44 g/mol
LogP7.60
Rot. Bonds6

About (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine

(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine (PubChem CID 139236694) has the molecular formula C29H25BrN2O and a molecular weight of 497.44 g/mol. Its IUPAC name is (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine
PubChem CID139236694
Molecular FormulaC29H25BrN2O
Molecular Weight497.44 g/mol
Exact Mass496.12
IUPAC Name(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](N[C@@H](C)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C29H25BrN2O/c1-19(24-14-8-12-20-9-6-7-13-25(20)24)31-28(21-10-4-3-5-11-21)26-18-22-17-23(30)15-16-27(22)32-29(26)33-2/h3-19,28,31H,1-2H3/t19-,28-/m0/s1
InChIKeyVXTUQNRWFJKBQY-VKGTZQKMSA-N
XLogP7.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine (CID 139236694) is (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine is COc1nc2ccc(Br)cc2cc1[C@@H](N[C@@H](C)c1cccc2ccccc12)c1ccccc1.
What is the InChIKey of (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine?
The InChIKey is VXTUQNRWFJKBQY-VKGTZQKMSA-N. The full InChI is InChI=1S/C29H25BrN2O/c1-19(24-14-8-12-20-9-6-7-13-25(20)24)31-28(21-10-4-3-5-11-21)26-18-22-17-23(30)15-16-27(22)32-29(26)33-2/h3-19,28,31H,1-2H3/t19-,28-/m0/s1.
What are the key properties of (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine?
(1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine has a molecular weight of 497.44 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 139236694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).