7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one

C32H34ClN5O3 — CID 166817715

About 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one

7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one (PubChem CID 166817715) has the molecular formula C32H34ClN5O3 and a molecular weight of 572.11 g/mol. Its IUPAC name is 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one.

Molecular Properties

• Compound Name: 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
• PubChem CID: 166817715
• Molecular Formula: C32H34ClN5O3
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.24
• IUPAC Name: 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
• SMILES: C=CC(=O)N1CC(Cn2c(=O)c(N3CCC[C@H](N(C)C)C3)nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1
• InChI: InChI=1S/C32H34ClN5O3/c1-4-30(40)37-16-20(17-37)18-38-29-15-27(33)26(25-13-23(39)12-21-8-5-6-10-24(21)25)14-28(29)34-31(32(38)41)36-11-7-9-22(19-36)35(2)3/h4-6,8,10,12-15,20,22,39H,1,7,9,11,16-19H2,2-3H3/t22-/m0/s1
• InChIKey: CYWMRNBGYNEAGY-QFIPXVFZSA-N
• XLogP: 4.75
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?

The IUPAC name of 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one (CID 166817715) is 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one.

What is the SMILES notation for 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?

The canonical SMILES for 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one is C=CC(=O)N1CC(Cn2c(=O)c(N3CCC[C@H](N(C)C)C3)nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)C1.

What is the InChIKey of 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?

The InChIKey is CYWMRNBGYNEAGY-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H34ClN5O3/c1-4-30(40)37-16-20(17-37)18-38-29-15-27(33)26(25-13-23(39)12-21-8-5-6-10-24(21)25)14-28(29)34-31(32(38)41)36-11-7-9-22(19-36)35(2)3/h4-6,8,10,12-15,20,22,39H,1,7,9,11,16-19H2,2-3H3/t22-/m0/s1.

What are the key properties of 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one?

7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one has a molecular weight of 572.11 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one is sourced from PubChem (CID 166817715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).