[3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone

C28H32N4O3 — CID 59118185

About [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone

[3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 59118185) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 59118185
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone
• SMILES: Nc1ccc([C@@H](O)CNC[C@H]2CCc3cc(-c4cccc(C(=O)N5CCCC5)c4)ccc3O2)cn1
• InChI: InChI=1S/C28H32N4O3/c29-27-11-8-23(16-31-27)25(33)18-30-17-24-9-6-21-14-20(7-10-26(21)35-24)19-4-3-5-22(15-19)28(34)32-12-1-2-13-32/h3-5,7-8,10-11,14-16,24-25,30,33H,1-2,6,9,12-13,17-18H2,(H2,29,31)/t24-,25+/m1/s1
• InChIKey: QUPUVASQWPATJM-RPBOFIJWSA-N
• XLogP: 3.58
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 59118185) is [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone is Nc1ccc([C@@H](O)CNC[C@H]2CCc3cc(-c4cccc(C(=O)N5CCCC5)c4)ccc3O2)cn1.

What is the InChIKey of [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is QUPUVASQWPATJM-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H32N4O3/c29-27-11-8-23(16-31-27)25(33)18-30-17-24-9-6-21-14-20(7-10-26(21)35-24)19-4-3-5-22(15-19)28(34)32-12-1-2-13-32/h3-5,7-8,10-11,14-16,24-25,30,33H,1-2,6,9,12-13,17-18H2,(H2,29,31)/t24-,25+/m1/s1.

What are the key properties of [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone?

[3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 472.59 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 59118185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).