(3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol

C29H29BrN2O3 — CID 139186270

About (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol

(3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol (PubChem CID 139186270) has the molecular formula C29H29BrN2O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol.

Molecular Properties

• Compound Name: (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol
• PubChem CID: 139186270
• Molecular Formula: C29H29BrN2O3
• Molecular Weight: 533.47 g/mol
• Exact Mass: 532.14
• IUPAC Name: (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol
• SMILES: COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@]1(O)c2ccccc2OC[C@H]1CN(C)C
• InChI: InChI=1S/C29H29BrN2O3/c1-32(2)17-21-18-35-26-12-8-7-11-24(26)29(21,33)27(19-9-5-4-6-10-19)23-16-20-15-22(30)13-14-25(20)31-28(23)34-3/h4-16,21,27,33H,17-18H2,1-3H3/t21-,27+,29-/m1/s1
• InChIKey: CNKNQPUXMDIQIR-WTILKEDBSA-N
• XLogP: 5.60
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol?

The IUPAC name of (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol (CID 139186270) is (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol.

What is the SMILES notation for (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol?

The canonical SMILES for (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol is COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@]1(O)c2ccccc2OC[C@H]1CN(C)C.

What is the InChIKey of (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol?

The InChIKey is CNKNQPUXMDIQIR-WTILKEDBSA-N. The full InChI is InChI=1S/C29H29BrN2O3/c1-32(2)17-21-18-35-26-12-8-7-11-24(26)29(21,33)27(19-9-5-4-6-10-19)23-16-20-15-22(30)13-14-25(20)31-28(23)34-3/h4-16,21,27,33H,17-18H2,1-3H3/t21-,27+,29-/m1/s1.

What are the key properties of (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol?

(3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol has a molecular weight of 533.47 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-[(dimethylamino)methyl]-2,3-dihydrochromen-4-ol is sourced from PubChem (CID 139186270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).