7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one

C32H34ClN5O3 — CID 166817839

About 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one

7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one (PubChem CID 166817839) has the molecular formula C32H34ClN5O3 and a molecular weight of 572.11 g/mol. Its IUPAC name is 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one.

Molecular Properties

• Compound Name: 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one
• PubChem CID: 166817839
• Molecular Formula: C32H34ClN5O3
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.24
• IUPAC Name: 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one
• SMILES: C=CC(=O)N1CCC(n2c(=O)c(NC[C@@H]3CCCN3C)nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)CC1
• InChI: InChI=1S/C32H34ClN5O3/c1-3-30(40)37-13-10-21(11-14-37)38-29-18-27(33)26(25-16-23(39)15-20-7-4-5-9-24(20)25)17-28(29)35-31(32(38)41)34-19-22-8-6-12-36(22)2/h3-5,7,9,15-18,21-22,39H,1,6,8,10-14,19H2,2H3,(H,34,35)/t22-/m0/s1
• InChIKey: GTPXOGFDJPQEPI-QFIPXVFZSA-N
• XLogP: 5.43
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
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-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one?

The IUPAC name of 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one (CID 166817839) is 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one.

What is the SMILES notation for 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one?

The canonical SMILES for 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one is C=CC(=O)N1CCC(n2c(=O)c(NC[C@@H]3CCCN3C)nc3cc(-c4cc(O)cc5ccccc45)c(Cl)cc32)CC1.

What is the InChIKey of 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one?

The InChIKey is GTPXOGFDJPQEPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H34ClN5O3/c1-3-30(40)37-13-10-21(11-14-37)38-29-18-27(33)26(25-16-23(39)15-20-7-4-5-9-24(20)25)17-28(29)35-31(32(38)41)34-19-22-8-6-12-36(22)2/h3-5,7,9,15-18,21-22,39H,1,6,8,10-14,19H2,2H3,(H,34,35)/t22-/m0/s1.

What are the key properties of 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one?

7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one has a molecular weight of 572.11 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-(3-hydroxynaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-1-(1-prop-2-enoylpiperidin-4-yl)quinoxalin-2-one is sourced from PubChem (CID 166817839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).